Program PHONON v.5.3.0 starts on 12Apr2016 at 16:32: 9 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 1 processors Reading data from directory: ./MgB2.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 6657 6657 1215 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 6q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.291867841 3 0.000000000 0.384900179 0.000000000 4 0.000000000 0.384900179 0.291867841 5 0.333333333 0.577350269 0.000000000 6 0.333333333 0.577350269 0.291867841 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 28 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 0.96s CPU 0.98s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 0.0000E+00 iter # 1 total cpu time : 1.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.447E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 2.7 secs av.it.: 6.9 thresh= 3.804E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09 Pert. # 1: Fermi energy shift (Ry) = 1.8070E-20 0.0000E+00 iter # 3 total cpu time : 3.6 secs av.it.: 6.6 thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 4.5 secs av.it.: 5.8 thresh= 7.916E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.991E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.3368E-19 1.3010E-40 Pert. # 2: Fermi energy shift (Ry) = 4.3368E-19 -1.1097E-40 iter # 1 total cpu time : 6.2 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.855E-07 Pert. # 1: Fermi energy shift (Ry) = 1.0119E-18 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 2.1684E-19 -7.6530E-42 iter # 2 total cpu time : 8.2 secs av.it.: 8.0 thresh= 6.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.122E-09 Pert. # 1: Fermi energy shift (Ry) = 4.3368E-19 1.5306E-41 Pert. # 2: Fermi energy shift (Ry) = 3.6140E-19 5.3571E-41 iter # 3 total cpu time : 10.2 secs av.it.: 8.1 thresh= 5.587E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.100E-11 Pert. # 1: Fermi energy shift (Ry) = 5.7824E-19 8.4183E-41 Pert. # 2: Fermi energy shift (Ry) = 2.8912E-19 0.0000E+00 iter # 4 total cpu time : 12.1 secs av.it.: 7.2 thresh= 6.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.1541E-27 0.0000E+00 iter # 1 total cpu time : 12.9 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.514E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 13.8 secs av.it.: 6.7 thresh= 5.928E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-08 Pert. # 1: Fermi energy shift (Ry) = 2.2058E-24 0.0000E+00 iter # 3 total cpu time : 14.6 secs av.it.: 6.4 thresh= 2.845E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.306E-10 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 0.0000E+00 iter # 4 total cpu time : 15.5 secs av.it.: 6.2 thresh= 2.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 16.4 secs av.it.: 6.9 thresh= 1.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 2.0062E-36 iter # 1 total cpu time : 17.3 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-05 Pert. # 1: Fermi energy shift (Ry) = -6.6174E-24 3.9183E-39 iter # 2 total cpu time : 18.2 secs av.it.: 6.6 thresh= 3.432E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-06 Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 -7.8366E-39 iter # 3 total cpu time : 19.0 secs av.it.: 6.4 thresh= 1.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.701E-10 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -1.2245E-40 iter # 4 total cpu time : 19.9 secs av.it.: 6.0 thresh= 1.643E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.401E-12 Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 3.0612E-41 iter # 5 total cpu time : 20.7 secs av.it.: 6.4 thresh= 1.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.362E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.6926E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -2.9619E-27 0.0000E+00 iter # 1 total cpu time : 22.0 secs av.it.: 2.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-08 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -9.4781E-26 0.0000E+00 iter # 2 total cpu time : 23.8 secs av.it.: 7.2 thresh= 1.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.935E-10 Pert. # 1: Fermi energy shift (Ry) = 2.5849E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 4.3082E-27 0.0000E+00 iter # 3 total cpu time : 25.7 secs av.it.: 7.3 thresh= 2.989E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.769E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -3.0158E-26 0.0000E+00 iter # 4 total cpu time : 27.7 secs av.it.: 8.1 thresh= 1.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.8095E-25 1.7554E-36 Pert. # 2: Fermi energy shift (Ry) = -9.9089E-26 2.5077E-37 iter # 1 total cpu time : 29.3 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-07 Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -2.0680E-25 5.8775E-39 iter # 2 total cpu time : 31.3 secs av.it.: 7.8 thresh= 3.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.490E-10 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-25 -3.6734E-40 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-25 4.8979E-40 iter # 3 total cpu time : 33.0 secs av.it.: 6.6 thresh= 1.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.247E-11 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 7.5825E-25 -9.1835E-41 iter # 4 total cpu time : 34.8 secs av.it.: 6.8 thresh= 5.698E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.159E-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) = -0.437701 [THz] = -14.600146 [cm-1] freq ( 2) = 0.769007 [THz] = 25.651301 [cm-1] freq ( 3) = 0.769007 [THz] = 25.651301 [cm-1] freq ( 4) = 9.853674 [THz] = 328.683194 [cm-1] freq ( 5) = 9.853674 [THz] = 328.683194 [cm-1] freq ( 6) = 11.430810 [THz] = 381.290768 [cm-1] freq ( 7) = 21.413391 [THz] = 714.273823 [cm-1] freq ( 8) = 25.419184 [THz] = 847.892720 [cm-1] freq ( 9) = 25.419184 [THz] = 847.892720 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1 - 1) = -14.6 [cm-1] --> A_2u I freq ( 2 - 3) = 25.7 [cm-1] --> E_1u I freq ( 4 - 5) = 328.7 [cm-1] --> E_1u I freq ( 6 - 6) = 381.3 [cm-1] --> A_2u I freq ( 7 - 7) = 714.3 [cm-1] --> B_1g freq ( 8 - 9) = 847.9 [cm-1] --> E_2g R Calculation of q = 0.0000000 0.0000000 0.2918678 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 121 6657 6657 1287 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.875604 ) PseudoPot. # 1 for Mg read from file: ../../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 0.10 Mb ( 848, 8) NL pseudopotentials 0.08 Mb ( 848, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 848, 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 6.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000 0.1925 0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925 0.5837 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.0000 0.1925-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000 0.3849 0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000 0.3849-0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000-0.5774 0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774 0.5837 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.0000-0.5774-0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887 0.5837 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.4811 0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811 0.5837 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.3333 0.5774 0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.3333 0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.0000-0.1925-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000-0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.0000-0.1925-0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.0000-0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.0000-0.3849-0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000-0.3849-0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000-0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.5774-0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000 0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.0000 0.5774-0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.0000 0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k =-0.1667-0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k =-0.3333-0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.2918678 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 84 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 39.05s CPU 42.11s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 43.4 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.182E-03 iter # 2 total cpu time : 44.6 secs av.it.: 6.7 thresh= 5.641E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.735E-02 iter # 3 total cpu time : 45.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-05 iter # 4 total cpu time : 47.1 secs av.it.: 6.8 thresh= 4.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-07 iter # 5 total cpu time : 48.4 secs av.it.: 6.8 thresh= 7.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.201E-11 iter # 6 total cpu time : 49.6 secs av.it.: 6.9 thresh= 6.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-12 iter # 7 total cpu time : 50.8 secs av.it.: 6.2 thresh= 1.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 52.0 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.337E-04 iter # 2 total cpu time : 53.2 secs av.it.: 6.8 thresh= 1.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.428E-03 iter # 3 total cpu time : 54.3 secs av.it.: 5.2 thresh= 8.017E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.309E-06 iter # 4 total cpu time : 55.5 secs av.it.: 6.6 thresh= 2.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-08 iter # 5 total cpu time : 56.8 secs av.it.: 6.5 thresh= 2.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-10 iter # 6 total cpu time : 58.1 secs av.it.: 7.0 thresh= 1.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.815E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 59.2 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.225E-07 iter # 2 total cpu time : 60.5 secs av.it.: 7.5 thresh= 4.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-09 iter # 3 total cpu time : 61.9 secs av.it.: 7.7 thresh= 4.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.851E-10 iter # 4 total cpu time : 63.3 secs av.it.: 7.3 thresh= 2.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.200E-11 iter # 5 total cpu time : 64.6 secs av.it.: 7.2 thresh= 6.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 66.3 secs av.it.: 2.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-08 iter # 2 total cpu time : 69.1 secs av.it.: 7.5 thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.130E-10 iter # 3 total cpu time : 71.9 secs av.it.: 7.5 thresh= 2.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-12 iter # 4 total cpu time : 74.9 secs av.it.: 7.9 thresh= 1.519E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 77.2 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.698E-08 iter # 2 total cpu time : 80.1 secs av.it.: 8.2 thresh= 3.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-10 iter # 3 total cpu time : 82.9 secs av.it.: 7.1 thresh= 1.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-11 iter # 4 total cpu time : 85.7 secs av.it.: 7.3 thresh= 5.624E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 88.0 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.763E-07 iter # 2 total cpu time : 91.1 secs av.it.: 8.4 thresh= 6.901E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-09 iter # 3 total cpu time : 94.1 secs av.it.: 8.3 thresh= 5.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.176E-11 iter # 4 total cpu time : 96.8 secs av.it.: 7.7 thresh= 6.462E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.291867841 2 0.000000000 0.000000000 -0.291867841 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.291867841 ) ************************************************************************** freq ( 1) = 4.393957 [THz] = 146.566634 [cm-1] freq ( 2) = 4.393957 [THz] = 146.566634 [cm-1] freq ( 3) = 8.097456 [THz] = 270.102063 [cm-1] freq ( 4) = 8.097456 [THz] = 270.102063 [cm-1] freq ( 5) = 8.384196 [THz] = 279.666668 [cm-1] freq ( 6) = 12.541145 [THz] = 418.327562 [cm-1] freq ( 7) = 20.186793 [THz] = 673.358920 [cm-1] freq ( 8) = 24.290274 [THz] = 810.236319 [cm-1] freq ( 9) = 24.290274 [THz] = 810.236319 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1 - 2) = 146.6 [cm-1] --> E_1 freq ( 3 - 4) = 270.1 [cm-1] --> E_1 freq ( 5 - 5) = 279.7 [cm-1] --> A_1 freq ( 6 - 6) = 418.3 [cm-1] --> A_1 freq ( 7 - 7) = 673.4 [cm-1] --> B_2 freq ( 8 - 9) = 810.2 [cm-1] --> E_2 Calculation of q = 0.0000000 0.3849002 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 127 6657 6657 1389 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.875604 ) PseudoPot. # 1 for Mg read from file: ../../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 0.10 Mb ( 848, 8) NL pseudopotentials 0.08 Mb ( 848, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 848, 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 20.6 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 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 168 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 1m43.08s CPU 1m50.85s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 113.0 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-04 iter # 2 total cpu time : 115.7 secs av.it.: 7.4 thresh= 1.308E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-03 iter # 3 total cpu time : 118.0 secs av.it.: 6.0 thresh= 5.398E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.722E-07 iter # 4 total cpu time : 120.8 secs av.it.: 7.9 thresh= 5.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.497E-08 iter # 5 total cpu time : 123.5 secs av.it.: 7.5 thresh= 2.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-09 iter # 6 total cpu time : 126.1 secs av.it.: 7.1 thresh= 3.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.175E-11 iter # 7 total cpu time : 128.7 secs av.it.: 7.0 thresh= 6.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.292E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 131.3 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04 iter # 2 total cpu time : 134.1 secs av.it.: 7.6 thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03 iter # 3 total cpu time : 136.5 secs av.it.: 6.0 thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06 iter # 4 total cpu time : 139.3 secs av.it.: 7.7 thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07 iter # 5 total cpu time : 142.1 secs av.it.: 7.7 thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09 iter # 6 total cpu time : 144.8 secs av.it.: 7.5 thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-10 iter # 7 total cpu time : 147.5 secs av.it.: 7.0 thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-10 iter # 8 total cpu time : 149.9 secs av.it.: 6.2 thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-12 iter # 9 total cpu time : 152.6 secs av.it.: 7.2 thresh= 2.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 155.1 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04 iter # 2 total cpu time : 157.8 secs av.it.: 7.6 thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03 iter # 3 total cpu time : 160.1 secs av.it.: 6.0 thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06 iter # 4 total cpu time : 162.8 secs av.it.: 7.7 thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07 iter # 5 total cpu time : 165.6 secs av.it.: 7.7 thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09 iter # 6 total cpu time : 168.2 secs av.it.: 7.5 thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-10 iter # 7 total cpu time : 170.8 secs av.it.: 7.0 thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-10 iter # 8 total cpu time : 173.1 secs av.it.: 6.2 thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-12 iter # 9 total cpu time : 175.7 secs av.it.: 7.2 thresh= 2.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 177.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.910E-08 iter # 2 total cpu time : 180.2 secs av.it.: 7.6 thresh= 2.431E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.336E-09 iter # 3 total cpu time : 182.9 secs av.it.: 7.4 thresh= 6.584E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-10 iter # 4 total cpu time : 185.6 secs av.it.: 7.5 thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.896E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 187.9 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06 iter # 2 total cpu time : 190.7 secs av.it.: 7.8 thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07 iter # 3 total cpu time : 193.4 secs av.it.: 7.7 thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-10 iter # 4 total cpu time : 196.1 secs av.it.: 7.6 thresh= 1.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.767E-12 iter # 5 total cpu time : 198.7 secs av.it.: 7.2 thresh= 2.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.933E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 201.1 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06 iter # 2 total cpu time : 203.9 secs av.it.: 7.8 thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07 iter # 3 total cpu time : 206.6 secs av.it.: 7.7 thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-10 iter # 4 total cpu time : 209.3 secs av.it.: 7.6 thresh= 1.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.767E-12 iter # 5 total cpu time : 211.9 secs av.it.: 7.2 thresh= 2.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.933E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 214.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06 iter # 2 total cpu time : 217.0 secs av.it.: 7.9 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07 iter # 3 total cpu time : 219.7 secs av.it.: 7.5 thresh= 4.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-10 iter # 4 total cpu time : 222.4 secs av.it.: 7.5 thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-11 iter # 5 total cpu time : 225.0 secs av.it.: 7.1 thresh= 4.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-14 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 227.3 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06 iter # 2 total cpu time : 230.1 secs av.it.: 7.9 thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07 iter # 3 total cpu time : 232.8 secs av.it.: 7.5 thresh= 4.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-10 iter # 4 total cpu time : 235.5 secs av.it.: 7.5 thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-11 iter # 5 total cpu time : 238.1 secs av.it.: 7.1 thresh= 4.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-14 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 240.0 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.656E-08 iter # 2 total cpu time : 242.7 secs av.it.: 7.7 thresh= 3.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-08 iter # 3 total cpu time : 245.4 secs av.it.: 7.4 thresh= 1.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.543E-10 iter # 4 total cpu time : 248.0 secs av.it.: 7.4 thresh= 2.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.970E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.384900179 0.000000000 2 0.333333333 0.192450090 0.000000000 3 -0.333333333 0.192450090 0.000000000 4 0.000000000 -0.384900179 0.000000000 5 -0.333333333 -0.192450090 0.000000000 6 0.333333333 -0.192450090 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 0.000000000 ) ************************************************************************** freq ( 1) = 6.417542 [THz] = 214.066174 [cm-1] freq ( 2) = 6.793753 [THz] = 226.615201 [cm-1] freq ( 3) = 8.963802 [THz] = 299.000244 [cm-1] freq ( 4) = 10.851698 [THz] = 361.973681 [cm-1] freq ( 5) = 12.931842 [THz] = 431.359808 [cm-1] freq ( 6) = 17.231991 [THz] = 574.797364 [cm-1] freq ( 7) = 19.151205 [THz] = 638.815428 [cm-1] freq ( 8) = 19.975150 [THz] = 666.299293 [cm-1] freq ( 9) = 23.069427 [THz] = 769.513270 [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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 6657 6657 1427 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.875604 ) PseudoPot. # 1 for Mg read from file: ../../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 0.10 Mb ( 848, 8) NL pseudopotentials 0.08 Mb ( 848, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 848, 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 41.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.0000000 0.3849002 0.2918678 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 4m 9.29s CPU 4m29.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 272.3 secs av.it.: 4.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.100E-05 iter # 2 total cpu time : 276.7 secs av.it.: 8.2 thresh= 4.582E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-04 iter # 3 total cpu time : 280.5 secs av.it.: 7.0 thresh= 1.131E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.763E-07 iter # 4 total cpu time : 284.7 secs av.it.: 7.9 thresh= 5.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-09 iter # 5 total cpu time : 288.9 secs av.it.: 7.7 thresh= 4.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.931E-11 iter # 6 total cpu time : 293.2 secs av.it.: 8.1 thresh= 7.022E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-12 iter # 7 total cpu time : 297.6 secs av.it.: 8.4 thresh= 1.353E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 301.5 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.413E-05 iter # 2 total cpu time : 306.0 secs av.it.: 8.5 thresh= 6.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-04 iter # 3 total cpu time : 309.9 secs av.it.: 7.2 thresh= 1.417E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.467E-06 iter # 4 total cpu time : 314.1 secs av.it.: 7.8 thresh= 2.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.144E-09 iter # 5 total cpu time : 318.5 secs av.it.: 8.5 thresh= 7.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-10 iter # 6 total cpu time : 323.0 secs av.it.: 8.6 thresh= 1.281E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.708E-11 iter # 7 total cpu time : 327.3 secs av.it.: 8.2 thresh= 8.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-11 iter # 8 total cpu time : 331.5 secs av.it.: 7.8 thresh= 3.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-11 iter # 9 total cpu time : 335.5 secs av.it.: 7.3 thresh= 3.849E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.443E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 339.4 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-05 iter # 2 total cpu time : 343.9 secs av.it.: 8.7 thresh= 5.176E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.125E-05 iter # 3 total cpu time : 347.9 secs av.it.: 7.4 thresh= 9.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.203E-06 iter # 4 total cpu time : 352.0 secs av.it.: 7.7 thresh= 2.491E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-09 iter # 5 total cpu time : 356.5 secs av.it.: 8.7 thresh= 7.014E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-10 iter # 6 total cpu time : 361.0 secs av.it.: 8.5 thresh= 1.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.270E-11 iter # 7 total cpu time : 365.3 secs av.it.: 8.1 thresh= 9.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.407E-12 iter # 8 total cpu time : 369.6 secs av.it.: 8.2 thresh= 2.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-11 iter # 9 total cpu time : 373.5 secs av.it.: 7.1 thresh= 4.614E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.426E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 377.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-04 iter # 2 total cpu time : 381.8 secs av.it.: 8.4 thresh= 1.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.052E-04 iter # 3 total cpu time : 385.7 secs av.it.: 7.0 thresh= 2.656E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-06 iter # 4 total cpu time : 390.0 secs av.it.: 8.1 thresh= 1.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-08 iter # 5 total cpu time : 394.4 secs av.it.: 8.5 thresh= 1.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.855E-10 iter # 6 total cpu time : 398.8 secs av.it.: 8.3 thresh= 2.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.144E-11 iter # 7 total cpu time : 403.1 secs av.it.: 8.1 thresh= 9.024E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E-11 iter # 8 total cpu time : 407.3 secs av.it.: 7.8 thresh= 4.885E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.306E-11 iter # 9 total cpu time : 411.3 secs av.it.: 7.3 thresh= 5.750E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.226E-12 iter # 10 total cpu time : 415.5 secs av.it.: 7.9 thresh= 1.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 419.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-04 iter # 2 total cpu time : 423.8 secs av.it.: 8.3 thresh= 1.166E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.143E-04 iter # 3 total cpu time : 427.7 secs av.it.: 7.0 thresh= 2.854E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-06 iter # 4 total cpu time : 432.0 secs av.it.: 8.1 thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-08 iter # 5 total cpu time : 436.4 secs av.it.: 8.4 thresh= 1.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.821E-10 iter # 6 total cpu time : 440.8 secs av.it.: 8.2 thresh= 2.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.543E-11 iter # 7 total cpu time : 445.1 secs av.it.: 8.2 thresh= 8.685E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.299E-11 iter # 8 total cpu time : 449.4 secs av.it.: 8.0 thresh= 3.605E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.738E-11 iter # 9 total cpu time : 453.3 secs av.it.: 7.3 thresh= 5.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-12 iter # 10 total cpu time : 457.5 secs av.it.: 7.8 thresh= 1.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 460.7 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-05 iter # 2 total cpu time : 465.1 secs av.it.: 8.2 thresh= 3.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-04 iter # 3 total cpu time : 468.9 secs av.it.: 6.9 thresh= 1.020E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.288E-08 iter # 4 total cpu time : 473.2 secs av.it.: 8.2 thresh= 2.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-09 iter # 5 total cpu time : 477.6 secs av.it.: 8.3 thresh= 3.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10 iter # 6 total cpu time : 481.9 secs av.it.: 8.1 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-11 iter # 7 total cpu time : 486.3 secs av.it.: 8.2 thresh= 4.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-12 iter # 8 total cpu time : 490.4 secs av.it.: 7.9 thresh= 1.513E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.238E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 493.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-08 iter # 2 total cpu time : 497.3 secs av.it.: 7.8 thresh= 2.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-09 iter # 3 total cpu time : 501.5 secs av.it.: 7.7 thresh= 5.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.346E-11 iter # 4 total cpu time : 505.7 secs av.it.: 8.0 thresh= 7.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.163E-13 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 509.3 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06 iter # 2 total cpu time : 513.7 secs av.it.: 8.2 thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08 iter # 3 total cpu time : 518.0 secs av.it.: 8.1 thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.645E-10 iter # 4 total cpu time : 522.2 secs av.it.: 7.8 thresh= 1.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.869E-12 iter # 5 total cpu time : 526.3 secs av.it.: 7.6 thresh= 2.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 529.9 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06 iter # 2 total cpu time : 534.2 secs av.it.: 8.2 thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08 iter # 3 total cpu time : 538.5 secs av.it.: 8.1 thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.645E-10 iter # 4 total cpu time : 542.8 secs av.it.: 7.8 thresh= 1.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.869E-12 iter # 5 total cpu time : 546.9 secs av.it.: 7.6 thresh= 2.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.000000000 0.384900179 0.291867841 2 0.000000000 0.384900179 -0.291867841 3 0.333333333 0.192450090 0.291867841 4 -0.333333333 0.192450090 0.291867841 5 0.000000000 -0.384900179 0.291867841 6 -0.333333333 -0.192450090 0.291867841 7 0.333333333 -0.192450090 0.291867841 8 0.000000000 -0.384900179 -0.291867841 9 0.333333333 -0.192450090 -0.291867841 10 -0.333333333 -0.192450090 -0.291867841 11 0.333333333 0.192450090 -0.291867841 12 -0.333333333 0.192450090 -0.291867841 Diagonalizing the dynamical matrix q = ( 0.000000000 0.384900179 0.291867841 ) ************************************************************************** freq ( 1) = 7.236816 [THz] = 241.394184 [cm-1] freq ( 2) = 7.522090 [THz] = 250.909920 [cm-1] freq ( 3) = 8.590947 [THz] = 286.563135 [cm-1] freq ( 4) = 12.591055 [THz] = 419.992376 [cm-1] freq ( 5) = 12.715107 [THz] = 424.130322 [cm-1] freq ( 6) = 17.647832 [THz] = 588.668302 [cm-1] freq ( 7) = 18.646876 [THz] = 621.992825 [cm-1] freq ( 8) = 19.930813 [THz] = 664.820374 [cm-1] freq ( 9) = 23.958481 [THz] = 799.168915 [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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 6657 6657 1583 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.875604 ) PseudoPot. # 1 for Mg read from file: ../../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 0.10 Mb ( 848, 8) NL pseudopotentials 0.08 Mb ( 848, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 848, 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 47.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k = 0.3333 0.7698 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k = 0.3333 0.7698 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k = 0.3333 0.7698 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k = 0.3333 0.7698-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev): -2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909 k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.3333 0.9623 0.1459 ( 834 PWs) bands (ev): -2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev): -2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035 k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.3333 0.9623-0.4378 ( 840 PWs) bands (ev): -1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609 k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.3333 0.0000 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.3333 0.0000 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.3333 0.0000 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.3333 0.0000-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.5000 0.8660 0.0000 ( 848 PWs) bands (ev): -1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586 k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.5000 0.8660 0.1459 ( 848 PWs) bands (ev): -0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367 k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.5000 0.8660 0.2919 ( 820 PWs) bands (ev): -0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519 k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.5000 0.8660-0.4378 ( 820 PWs) bands (ev): 0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461 k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.5000 1.0585 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.5000 1.0585 0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.5000 1.0585 0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.5000 1.0585-0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.6667 1.1547 0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.6667 1.1547-0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev): -3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799 k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev): -3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769 k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k = 0.1667 0.2887-0.2919 ( 834 PWs) bands (ev): -2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758 k =-0.1667-0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev): -2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189 k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev): -1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013 k = 0.1667 0.0962 0.0000 ( 828 PWs) bands (ev): -4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614 k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev): -1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576 k = 0.1667 0.0962-0.1459 ( 824 PWs) bands (ev): -4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675 k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev): -0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314 k = 0.1667 0.0962-0.2919 ( 832 PWs) bands (ev): -3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179 k =-0.1667-0.4811 0.4378 ( 832 PWs) bands (ev): -0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518 k = 0.1667 0.0962 0.4378 ( 836 PWs) bands (ev): -3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204 k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev): 0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733 k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202 k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev): 0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471 k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev): -4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734 k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev): 0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508 k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev): -4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639 k =-0.3333-0.5774 0.4378 ( 834 PWs) bands (ev): 1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932 k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev): -3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717 the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.0000000 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 8m29.50s CPU 9m13.50s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 554.7 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.625E-05 iter # 2 total cpu time : 556.0 secs av.it.: 7.4 thresh= 6.801E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-05 iter # 3 total cpu time : 557.3 secs av.it.: 6.7 thresh= 5.205E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.534E-09 iter # 4 total cpu time : 558.6 secs av.it.: 7.1 thresh= 6.734E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.667E-11 iter # 5 total cpu time : 559.9 secs av.it.: 6.8 thresh= 6.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.407E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 561.0 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-08 iter # 2 total cpu time : 562.3 secs av.it.: 7.2 thresh= 1.277E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E-09 iter # 3 total cpu time : 563.5 secs av.it.: 6.5 thresh= 3.690E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.343E-12 iter # 4 total cpu time : 564.8 secs av.it.: 6.9 thresh= 2.311E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 566.8 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-06 iter # 2 total cpu time : 569.7 secs av.it.: 8.4 thresh= 1.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-06 iter # 3 total cpu time : 572.5 secs av.it.: 7.7 thresh= 1.811E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.614E-10 iter # 4 total cpu time : 575.3 secs av.it.: 8.1 thresh= 2.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.972E-11 iter # 5 total cpu time : 578.1 secs av.it.: 7.8 thresh= 7.728E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.872E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 580.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-05 iter # 2 total cpu time : 583.4 secs av.it.: 8.4 thresh= 3.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-05 iter # 3 total cpu time : 586.1 secs av.it.: 7.7 thresh= 5.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-09 iter # 4 total cpu time : 588.8 secs av.it.: 7.6 thresh= 5.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.547E-11 iter # 5 total cpu time : 591.6 secs av.it.: 8.0 thresh= 5.955E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-12 iter # 6 total cpu time : 594.4 secs av.it.: 7.8 thresh= 1.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.481E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 595.3 secs av.it.: 2.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.244E-08 iter # 2 total cpu time : 596.6 secs av.it.: 6.8 thresh= 1.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-09 iter # 3 total cpu time : 597.8 secs av.it.: 6.8 thresh= 5.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.956E-12 iter # 4 total cpu time : 599.1 secs av.it.: 7.3 thresh= 2.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.374E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 601.3 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.429E-07 iter # 2 total cpu time : 604.2 secs av.it.: 8.3 thresh= 6.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.325E-09 iter # 3 total cpu time : 606.9 secs av.it.: 8.1 thresh= 9.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.871E-11 iter # 4 total cpu time : 609.6 secs av.it.: 7.5 thresh= 6.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-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) = 7.720167 [THz] = 257.517068 [cm-1] freq ( 2) = 8.647945 [THz] = 288.464395 [cm-1] freq ( 3) = 8.647945 [THz] = 288.464396 [cm-1] freq ( 4) = 14.090372 [THz] = 470.004229 [cm-1] freq ( 5) = 14.090372 [THz] = 470.004230 [cm-1] freq ( 6) = 19.868115 [THz] = 662.728987 [cm-1] freq ( 7) = 19.868115 [THz] = 662.728987 [cm-1] freq ( 8) = 19.921217 [THz] = 664.500279 [cm-1] freq ( 9) = 21.772912 [THz] = 726.266167 [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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 6657 6657 1631 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.875604 ) PseudoPot. # 1 for Mg read from file: ../../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 0.10 Mb ( 848, 8) NL pseudopotentials 0.08 Mb ( 848, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 848, 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 57.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 7.5995 ev Writing output data file MgB2.save bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8110 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 ) Computing dynamical matrix for q = ( 0.3333333 0.5773503 0.2918678 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Mg read from file: ../../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 : 9m30.59s CPU 10m19.65s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 621.5 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-05 iter # 2 total cpu time : 623.5 secs av.it.: 7.7 thresh= 5.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-05 iter # 3 total cpu time : 625.5 secs av.it.: 7.2 thresh= 3.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-09 iter # 4 total cpu time : 627.5 secs av.it.: 7.8 thresh= 4.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.844E-11 iter # 5 total cpu time : 629.4 secs av.it.: 7.2 thresh= 6.960E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-12 iter # 6 total cpu time : 631.4 secs av.it.: 7.3 thresh= 1.213E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.192E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 632.8 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-07 iter # 2 total cpu time : 634.9 secs av.it.: 7.8 thresh= 7.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.382E-07 iter # 3 total cpu time : 636.8 secs av.it.: 7.2 thresh= 4.880E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.700E-10 iter # 4 total cpu time : 638.7 secs av.it.: 7.2 thresh= 3.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.227E-12 iter # 5 total cpu time : 640.7 secs av.it.: 7.5 thresh= 3.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 642.3 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.624E-08 iter # 2 total cpu time : 644.4 secs av.it.: 7.7 thresh= 1.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.359E-09 iter # 3 total cpu time : 646.2 secs av.it.: 6.8 thresh= 3.687E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.230E-12 iter # 4 total cpu time : 648.2 secs av.it.: 7.3 thresh= 2.287E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.479E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 651.2 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-07 iter # 2 total cpu time : 655.8 secs av.it.: 9.0 thresh= 6.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-07 iter # 3 total cpu time : 660.1 secs av.it.: 8.3 thresh= 7.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.080E-09 iter # 4 total cpu time : 664.5 secs av.it.: 8.6 thresh= 6.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.468E-11 iter # 5 total cpu time : 668.9 secs av.it.: 8.4 thresh= 9.730E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.233E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 672.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-06 iter # 2 total cpu time : 677.4 secs av.it.: 9.2 thresh= 2.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.926E-06 iter # 3 total cpu time : 681.8 secs av.it.: 8.3 thresh= 2.632E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.458E-08 iter # 4 total cpu time : 686.4 secs av.it.: 8.7 thresh= 1.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-10 iter # 5 total cpu time : 690.9 secs av.it.: 8.6 thresh= 1.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-12 iter # 6 total cpu time : 695.2 secs av.it.: 8.3 thresh= 1.506E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 699.0 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.436E-06 iter # 2 total cpu time : 703.7 secs av.it.: 9.2 thresh= 2.106E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.349E-06 iter # 3 total cpu time : 708.0 secs av.it.: 8.3 thresh= 2.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.292E-08 iter # 4 total cpu time : 712.4 secs av.it.: 8.7 thresh= 2.072E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.960E-11 iter # 5 total cpu time : 716.8 secs av.it.: 8.7 thresh= 9.980E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-12 iter # 6 total cpu time : 721.1 secs av.it.: 8.3 thresh= 1.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.060E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.333333333 0.577350269 0.291867841 2 0.333333333 -0.577350269 -0.291867841 3 -0.333333333 -0.577350269 -0.291867841 4 -0.333333333 0.577350269 0.291867841 Diagonalizing the dynamical matrix q = ( 0.333333333 0.577350269 0.291867841 ) ************************************************************************** freq ( 1) = 7.736515 [THz] = 258.062372 [cm-1] freq ( 2) = 8.756644 [THz] = 292.090188 [cm-1] freq ( 3) = 8.756644 [THz] = 292.090188 [cm-1] freq ( 4) = 14.907608 [THz] = 497.264278 [cm-1] freq ( 5) = 14.907608 [THz] = 497.264279 [cm-1] freq ( 6) = 19.551073 [THz] = 652.153587 [cm-1] freq ( 7) = 19.996713 [THz] = 667.018540 [cm-1] freq ( 8) = 20.122112 [THz] = 671.201413 [cm-1] freq ( 9) = 20.122112 [THz] = 671.201414 [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 : 0.22s CPU 0.22s WALL ( 5 calls) electrons : 55.23s CPU 56.20s WALL ( 5 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 5 calls) potinit : 0.02s CPU 0.02s WALL ( 5 calls) Called by electrons: c_bands : 55.21s CPU 56.18s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 4.68s CPU 4.77s WALL ( 22464 calls) cegterg : 49.24s CPU 49.92s WALL ( 778 calls) Called by sum_band: Called by *egterg: h_psi : 43.76s CPU 44.41s WALL ( 12868 calls) g_psi : 1.16s CPU 1.16s WALL ( 11386 calls) cdiaghg : 2.91s CPU 2.96s WALL ( 12090 calls) Called by h_psi: add_vuspsi : 9.26s CPU 9.18s WALL ( 198700 calls) General routines calbec : 12.65s CPU 12.91s WALL ( 402180 calls) fft : 0.59s CPU 0.70s WALL ( 1820 calls) ffts : 1.50s CPU 1.74s WALL ( 4506 calls) fftw : 527.22s CPU 573.86s WALL ( 1826646 calls) davcio : 0.35s CPU 3.79s WALL ( 100432 calls) Parallel routines fft_scatter : 29.34s CPU 41.44s WALL ( 1832972 calls) PHONON : 11m 3.37s CPU 12m 1.19s WALL INITIALIZATION: phq_setup : 0.06s CPU 0.06s WALL ( 6 calls) phq_init : 1.09s CPU 1.15s WALL ( 6 calls) phq_init : 1.09s CPU 1.15s WALL ( 6 calls) set_drhoc : 0.31s CPU 0.31s WALL ( 18 calls) init_vloc : 0.01s CPU 0.01s WALL ( 6 calls) init_us_1 : 0.04s CPU 0.04s WALL ( 6 calls) DYNAMICAL MATRIX: dynmat0 : 0.58s CPU 0.60s WALL ( 6 calls) phqscf : 604.81s CPU 661.48s WALL ( 6 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 6 calls) phqscf : 604.81s CPU 661.48s WALL ( 6 calls) solve_linter : 602.82s CPU 659.28s WALL ( 42 calls) drhodv : 1.89s CPU 2.04s WALL ( 42 calls) dynmat0 : 0.58s CPU 0.60s WALL ( 6 calls) dynmat_us : 0.32s CPU 0.34s WALL ( 6 calls) d2ionq : 0.03s CPU 0.03s WALL ( 6 calls) dynmatcc : 0.22s CPU 0.23s WALL ( 6 calls) dynmat_us : 0.32s CPU 0.34s WALL ( 6 calls) phqscf : 604.81s CPU 661.48s WALL ( 6 calls) solve_linter : 602.82s CPU 659.28s WALL ( 42 calls) solve_linter : 602.82s CPU 659.28s WALL ( 42 calls) dvqpsi_us : 19.26s CPU 21.31s WALL ( 3420 calls) ortho : 2.41s CPU 2.45s WALL ( 20382 calls) cgsolve : 469.30s CPU 508.27s WALL ( 20382 calls) incdrhoscf : 57.45s CPU 65.15s WALL ( 20382 calls) vpsifft : 45.17s CPU 48.96s WALL ( 16962 calls) dv_of_drho : 0.39s CPU 0.44s WALL ( 292 calls) mix_pot : 0.24s CPU 0.60s WALL ( 236 calls) ef_shift : 0.03s CPU 0.06s WALL ( 32 calls) localdos : 0.34s CPU 0.38s WALL ( 6 calls) psymdvscf : 2.57s CPU 2.62s WALL ( 236 calls) dvqpsi_us : 19.26s CPU 21.31s WALL ( 3420 calls) dvqpsi_us_on : 0.48s CPU 0.46s WALL ( 3420 calls) cgsolve : 469.30s CPU 508.27s WALL ( 20382 calls) ch_psi : 461.09s CPU 499.15s WALL ( 185832 calls) ch_psi : 461.09s CPU 499.15s WALL ( 185832 calls) h_psiq : 439.86s CPU 476.64s WALL ( 185832 calls) last : 19.65s CPU 20.12s WALL ( 185832 calls) h_psiq : 439.86s CPU 476.64s WALL ( 185832 calls) firstfft : 208.26s CPU 226.18s WALL ( 656798 calls) secondfft : 191.89s CPU 210.47s WALL ( 656798 calls) add_vuspsi : 9.26s CPU 9.18s WALL ( 198700 calls) incdrhoscf : 57.45s CPU 65.15s WALL ( 20382 calls) General routines calbec : 12.65s CPU 12.91s WALL ( 402180 calls) fft : 0.59s CPU 0.70s WALL ( 1820 calls) ffts : 1.50s CPU 1.74s WALL ( 4506 calls) fftw : 527.22s CPU 573.86s WALL ( 1826646 calls) davcio : 0.35s CPU 3.79s WALL ( 100432 calls) write_rec : 0.36s CPU 0.61s WALL ( 278 calls) PHONON : 11m 3.37s CPU 12m 1.19s WALL This run was terminated on: 16:44:11 12Apr2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=