Program PHONON v.6.5 starts on 5Dec2020 at 22:17: 1 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 32 processors MPI processes distributed on 5 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Reading xml data from directory: ./OUT/NiCrSi.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 9 747 747 116 Max 35 35 10 751 751 122 Sum 1099 1099 313 23973 23973 3839 Check: negative core charge= -0.000040 Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 4 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.333333333 0.333333333 -0.333333333 3 0.000000000 0.666666667 0.000000000 4 0.666666667 -0.000000000 0.666666667 Calculation of q = 0.0000000 0.0000000 0.0000000 #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 kinetic-energy cut-off = 75.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.31016 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cr 51.9900 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.50000 0.50000 0.50000 ) 3 Ni 58.6900 tau( 3) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 807.7781 ( 748 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 145 Gaussian smearing, width (Ry)= 0.0010 PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 3 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Representation 3 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.8000 PHONON : 5.32s CPU 5.68s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.5902E-18 2.7428E-38 Pert. # 2: Fermi energy shift (Ry) = 2.6021E-18 -1.1755E-38 Pert. # 3: Fermi energy shift (Ry) = -4.1561E-19 -8.5713E-39 iter # 1 total cpu time : 25.2 secs av.it.: 12.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.322E-07 Pert. # 1: Fermi energy shift (Ry) = 4.6259E-18 -5.7397E-41 Pert. # 2: Fermi energy shift (Ry) = -4.9150E-18 3.8265E-42 Pert. # 3: Fermi energy shift (Ry) = -6.2161E-18 1.3393E-41 iter # 2 total cpu time : 57.5 secs av.it.: 26.4 thresh= 8.557E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-07 Pert. # 1: Fermi energy shift (Ry) = -2.1684E-18 3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 1.7347E-18 1.1479E-41 Pert. # 3: Fermi energy shift (Ry) = -2.7105E-19 -5.9310E-41 iter # 3 total cpu time : 89.6 secs av.it.: 26.5 thresh= 3.954E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-08 Pert. # 1: Fermi energy shift (Ry) = 1.1565E-18 -1.7219E-41 Pert. # 2: Fermi energy shift (Ry) = -1.0842E-18 8.6096E-42 Pert. # 3: Fermi energy shift (Ry) = 1.0029E-18 -4.7831E-43 iter # 4 total cpu time : 121.9 secs av.it.: 26.2 thresh= 1.071E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.176E-10 Pert. # 1: Fermi energy shift (Ry) = 6.5052E-19 -6.6963E-42 Pert. # 2: Fermi energy shift (Ry) = -1.8070E-19 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -3.3655E-19 -4.1852E-42 iter # 5 total cpu time : 154.1 secs av.it.: 26.1 thresh= 2.485E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.946E-12 Pert. # 1: Fermi energy shift (Ry) = 7.2280E-19 -2.8699E-42 Pert. # 2: Fermi energy shift (Ry) = -6.8666E-19 3.1090E-42 Pert. # 3: Fermi energy shift (Ry) = 1.5585E-19 -1.1958E-43 iter # 6 total cpu time : 186.3 secs av.it.: 26.6 thresh= 1.716E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.998E-13 Pert. # 1: Fermi energy shift (Ry) = 4.3368E-19 -2.8699E-42 Pert. # 2: Fermi energy shift (Ry) = -7.5894E-19 3.1090E-42 Pert. # 3: Fermi energy shift (Ry) = -1.4456E-19 -1.1958E-43 iter # 7 total cpu time : 218.4 secs av.it.: 26.1 thresh= 5.475E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-14 Pert. # 1: Fermi energy shift (Ry) = 6.5052E-19 -2.8699E-42 Pert. # 2: Fermi energy shift (Ry) = -7.5894E-19 3.1090E-42 Pert. # 3: Fermi energy shift (Ry) = 2.4846E-19 -1.1958E-43 iter # 8 total cpu time : 250.8 secs av.it.: 26.3 thresh= 1.552E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.789E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 3.4285E-39 Pert. # 2: Fermi energy shift (Ry) = 9.9385E-20 3.8448E-38 Pert. # 3: Fermi energy shift (Ry) = 9.4868E-20 -2.4306E-38 iter # 1 total cpu time : 266.8 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-08 Pert. # 1: Fermi energy shift (Ry) = -5.4210E-20 9.5662E-43 Pert. # 2: Fermi energy shift (Ry) = 4.5175E-20 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 1.3553E-20 -5.2614E-42 iter # 2 total cpu time : 299.6 secs av.it.: 27.0 thresh= 1.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-09 Pert. # 1: Fermi energy shift (Ry) = -2.8009E-19 2.6307E-42 Pert. # 2: Fermi energy shift (Ry) = 8.1315E-20 5.9789E-44 Pert. # 3: Fermi energy shift (Ry) = 2.7896E-19 9.5662E-43 iter # 3 total cpu time : 335.0 secs av.it.: 27.5 thresh= 3.489E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.007E-10 Pert. # 1: Fermi energy shift (Ry) = 9.0350E-21 2.6307E-42 Pert. # 2: Fermi energy shift (Ry) = -9.0350E-21 5.9789E-44 Pert. # 3: Fermi energy shift (Ry) = 1.3553E-20 9.5662E-43 iter # 4 total cpu time : 370.9 secs av.it.: 28.2 thresh= 1.004E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-11 Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 -4.7831E-43 Pert. # 2: Fermi energy shift (Ry) = 1.5360E-19 4.7831E-43 Pert. # 3: Fermi energy shift (Ry) = 1.9312E-19 1.6741E-42 iter # 5 total cpu time : 404.8 secs av.it.: 26.7 thresh= 9.457E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.641E-14 Pert. # 1: Fermi energy shift (Ry) = 9.0350E-21 2.3915E-42 Pert. # 2: Fermi energy shift (Ry) = -1.1746E-19 9.5662E-43 Pert. # 3: Fermi energy shift (Ry) = -3.2752E-20 -2.2720E-42 iter # 6 total cpu time : 438.4 secs av.it.: 28.0 thresh= 2.940E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.538E-14 Pert. # 1: Fermi energy shift (Ry) = -4.5175E-20 2.3915E-42 Pert. # 2: Fermi energy shift (Ry) = 1.8070E-20 9.5662E-43 Pert. # 3: Fermi energy shift (Ry) = 1.3101E-19 -2.2720E-42 iter # 7 total cpu time : 472.5 secs av.it.: 27.3 thresh= 1.240E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.280E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 7 8 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -8.7188E-19 2.9387E-39 Pert. # 2: Fermi energy shift (Ry) = -1.1576E-19 3.9183E-39 Pert. # 3: Fermi energy shift (Ry) = 1.1623E-18 -9.7958E-39 iter # 1 total cpu time : 495.2 secs av.it.: 15.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.700E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.8367E-40 Pert. # 2: Fermi energy shift (Ry) = -4.5175E-20 1.6837E-40 Pert. # 3: Fermi energy shift (Ry) = -2.5976E-20 3.8265E-40 iter # 2 total cpu time : 528.0 secs av.it.: 27.2 thresh= 1.304E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-07 Pert. # 1: Fermi energy shift (Ry) = -9.0350E-20 -4.7831E-42 Pert. # 2: Fermi energy shift (Ry) = -2.3717E-20 7.6530E-42 Pert. # 3: Fermi energy shift (Ry) = 2.1006E-19 -1.9132E-41 iter # 3 total cpu time : 561.1 secs av.it.: 26.9 thresh= 4.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.470E-10 Pert. # 1: Fermi energy shift (Ry) = -9.6675E-19 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = 5.1951E-20 -7.8921E-42 Pert. # 3: Fermi energy shift (Ry) = 5.4944E-19 1.6980E-41 iter # 4 total cpu time : 595.1 secs av.it.: 28.0 thresh= 2.733E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.619E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.8699E-42 Pert. # 2: Fermi energy shift (Ry) = -6.5504E-20 7.1746E-43 Pert. # 3: Fermi energy shift (Ry) = 6.8892E-20 1.0284E-41 iter # 5 total cpu time : 628.3 secs av.it.: 27.3 thresh= 1.618E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.193E-11 Pert. # 1: Fermi energy shift (Ry) = -7.4087E-19 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = 4.0658E-20 -7.8921E-42 Pert. # 3: Fermi energy shift (Ry) = 6.8779E-19 1.6980E-41 iter # 6 total cpu time : 662.0 secs av.it.: 27.3 thresh= 4.683E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.196E-14 Pert. # 1: Fermi energy shift (Ry) = -1.0842E-18 -1.8654E-41 Pert. # 2: Fermi energy shift (Ry) = 1.2310E-19 -1.3632E-41 Pert. # 3: Fermi energy shift (Ry) = 3.3091E-19 1.9850E-41 iter # 7 total cpu time : 694.6 secs av.it.: 26.6 thresh= 2.683E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.243E-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) = 0.705957 [THz] = 23.548193 [cm-1] freq ( 2) = 0.705957 [THz] = 23.548193 [cm-1] freq ( 3) = 0.705957 [THz] = 23.548193 [cm-1] freq ( 4) = 6.696531 [THz] = 223.372218 [cm-1] freq ( 5) = 6.696531 [THz] = 223.372218 [cm-1] freq ( 6) = 6.696531 [THz] = 223.372218 [cm-1] freq ( 7) = 9.097357 [THz] = 303.455169 [cm-1] freq ( 8) = 9.097357 [THz] = 303.455169 [cm-1] freq ( 9) = 9.097357 [THz] = 303.455169 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = 23.5 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 223.4 [cm-1] --> T_2 G_15 P_4 I+R freq ( 7 - 9) = 303.5 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.3333333 0.3333333 -0.3333333 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 10 747 747 132 Max 35 35 11 751 751 135 Sum 1099 1099 349 23973 23973 4285 Title: #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.310157 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99000 Cr( 1.00) Si 4.00 28.08000 Si( 1.00) Ni 10.00 58.69000 Ni( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Cr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 Ni tau( 3) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 1632 Gaussian smearing, width (Ry)= 0.0010 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 9.64 MB Estimated total dynamical RAM > 308.43 MB Check: negative core charge= -0.000040 The potential is recalculated from file : ./OUT/_ph0/NiCrSi.save/charge-density Starting wfcs are 23 atomic + 2 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 18.4 total cpu time spent up to now is 140.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9475 ev Writing output data file ./OUT/_ph0/NiCrSi.save/ #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 kinetic-energy cut-off = 75.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.31016 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cr 51.9900 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.50000 0.50000 0.50000 ) 3 Ni 58.6900 tau( 3) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.3333333 0.3333333 -0.3333333 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 807.7781 ( 748 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 1632 Gaussian smearing, width (Ry)= 0.0010 PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: 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_1 L_1 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 = 2.8000 PHONON : 13m33.71s CPU 14m15.72s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 902.5 secs av.it.: 18.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.686E-02 iter # 2 total cpu time : 965.5 secs av.it.: 27.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E+02 iter # 3 total cpu time : 1028.5 secs av.it.: 27.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.707E+00 iter # 4 total cpu time : 1091.7 secs av.it.: 27.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.935E+01 iter # 5 total cpu time : 1154.5 secs av.it.: 27.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-01 iter # 6 total cpu time : 1211.3 secs av.it.: 24.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.865E+00 iter # 7 total cpu time : 1265.8 secs av.it.: 23.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.195E+00 iter # 8 total cpu time : 1318.3 secs av.it.: 21.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.538E-03 iter # 9 total cpu time : 1356.4 secs av.it.: 15.3 thresh= 9.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-03 iter # 10 total cpu time : 1397.2 secs av.it.: 16.9 thresh= 5.077E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.584E-05 iter # 11 total cpu time : 1448.8 secs av.it.: 21.7 thresh= 5.987E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.104E-04 iter # 12 total cpu time : 1491.5 secs av.it.: 17.5 thresh= 2.471E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-04 iter # 13 total cpu time : 1533.9 secs av.it.: 17.1 thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-06 iter # 14 total cpu time : 1580.9 secs av.it.: 19.7 thresh= 1.606E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.859E-06 iter # 15 total cpu time : 1623.7 secs av.it.: 17.8 thresh= 1.691E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.823E-07 iter # 16 total cpu time : 1661.1 secs av.it.: 14.9 thresh= 9.911E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.253E-07 iter # 17 total cpu time : 1707.0 secs av.it.: 18.9 thresh= 3.539E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-09 iter # 18 total cpu time : 1760.7 secs av.it.: 22.6 thresh= 5.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.926E-08 iter # 19 total cpu time : 1802.0 secs av.it.: 17.0 thresh= 2.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-08 iter # 20 total cpu time : 1834.2 secs av.it.: 12.1 thresh= 1.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.697E-09 iter # 21 total cpu time : 1884.0 secs av.it.: 21.3 thresh= 6.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-07 iter # 22 total cpu time : 1926.0 secs av.it.: 17.1 thresh= 3.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-08 iter # 23 total cpu time : 1965.8 secs av.it.: 16.2 thresh= 1.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-10 iter # 24 total cpu time : 2021.0 secs av.it.: 23.2 thresh= 1.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.391E-09 iter # 25 total cpu time : 2062.7 secs av.it.: 17.5 thresh= 8.597E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.675E-09 iter # 26 total cpu time : 2107.7 secs av.it.: 17.5 thresh= 5.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.208E-09 iter # 27 total cpu time : 2147.2 secs av.it.: 15.1 thresh= 3.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-10 iter # 28 total cpu time : 2194.7 secs av.it.: 19.6 thresh= 1.006E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-10 iter # 29 total cpu time : 2238.9 secs av.it.: 18.5 thresh= 1.279E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.872E-11 iter # 30 total cpu time : 2287.7 secs av.it.: 19.3 thresh= 5.359E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.697E-11 iter # 31 total cpu time : 2331.3 secs av.it.: 18.2 thresh= 6.081E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.431E-12 iter # 32 total cpu time : 2377.9 secs av.it.: 19.2 thresh= 1.852E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.629E-12 iter # 33 total cpu time : 2417.3 secs av.it.: 16.0 thresh= 2.372E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.801E-12 iter # 34 total cpu time : 2456.7 secs av.it.: 15.6 thresh= 2.409E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.827E-13 iter # 35 total cpu time : 2502.9 secs av.it.: 19.5 thresh= 8.847E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.265E-13 iter # 36 total cpu time : 2540.3 secs av.it.: 14.6 thresh= 7.915E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-13 iter # 37 total cpu time : 2582.2 secs av.it.: 17.1 thresh= 3.902E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.891E-13 iter # 38 total cpu time : 2624.2 secs av.it.: 17.0 thresh= 4.349E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-14 iter # 39 total cpu time : 2664.7 secs av.it.: 15.8 thresh= 1.843E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.634E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2710.8 secs av.it.: 16.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.396E-02 iter # 2 total cpu time : 2773.7 secs av.it.: 27.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E+02 iter # 3 total cpu time : 2838.1 secs av.it.: 27.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.889E-01 iter # 4 total cpu time : 2895.5 secs av.it.: 24.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.734E+00 iter # 5 total cpu time : 2952.4 secs av.it.: 24.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.744E-01 iter # 6 total cpu time : 3005.8 secs av.it.: 22.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.048E-01 iter # 7 total cpu time : 3056.9 secs av.it.: 21.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E+00 iter # 8 total cpu time : 3108.3 secs av.it.: 21.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.966E-03 iter # 9 total cpu time : 3149.1 secs av.it.: 16.7 thresh= 5.446E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.047E-04 iter # 10 total cpu time : 3189.2 secs av.it.: 15.9 thresh= 2.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.776E-06 iter # 11 total cpu time : 3238.1 secs av.it.: 19.5 thresh= 1.943E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.446E-07 iter # 12 total cpu time : 3287.1 secs av.it.: 20.1 thresh= 7.379E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.394E-07 iter # 13 total cpu time : 3338.2 secs av.it.: 21.6 thresh= 6.629E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-05 iter # 14 total cpu time : 3377.8 secs av.it.: 16.3 thresh= 3.832E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.987E-06 iter # 15 total cpu time : 3425.8 secs av.it.: 20.4 thresh= 1.997E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.656E-05 iter # 16 total cpu time : 3467.1 secs av.it.: 17.1 thresh= 6.824E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-06 iter # 17 total cpu time : 3513.6 secs av.it.: 18.9 thresh= 1.426E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-06 iter # 18 total cpu time : 3550.1 secs av.it.: 14.3 thresh= 1.747E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.776E-07 iter # 19 total cpu time : 3597.0 secs av.it.: 19.4 thresh= 9.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.134E-06 iter # 20 total cpu time : 3640.4 secs av.it.: 17.9 thresh= 1.770E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.748E-07 iter # 21 total cpu time : 3694.1 secs av.it.: 22.8 thresh= 6.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.159E-05 iter # 22 total cpu time : 3739.7 secs av.it.: 19.0 thresh= 3.405E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.644E-05 iter # 23 total cpu time : 3779.6 secs av.it.: 16.1 thresh= 6.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.284E-06 iter # 24 total cpu time : 3823.4 secs av.it.: 17.9 thresh= 1.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-07 iter # 25 total cpu time : 3875.3 secs av.it.: 22.1 thresh= 3.596E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.783E-06 iter # 26 total cpu time : 3915.5 secs av.it.: 16.1 thresh= 1.335E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.906E-08 iter # 27 total cpu time : 3958.3 secs av.it.: 17.6 thresh= 2.812E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.098E-07 iter # 28 total cpu time : 3997.3 secs av.it.: 15.7 thresh= 3.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-07 iter # 29 total cpu time : 4040.7 secs av.it.: 17.9 thresh= 4.040E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.453E-08 iter # 30 total cpu time : 4081.5 secs av.it.: 16.5 thresh= 1.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-08 iter # 31 total cpu time : 4122.4 secs av.it.: 16.6 thresh= 1.042E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.231E-09 iter # 32 total cpu time : 4159.6 secs av.it.: 14.8 thresh= 9.608E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-08 iter # 33 total cpu time : 4196.6 secs av.it.: 14.9 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-08 iter # 34 total cpu time : 4239.7 secs av.it.: 17.5 thresh= 1.523E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-08 iter # 35 total cpu time : 4285.2 secs av.it.: 18.9 thresh= 1.006E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-08 iter # 36 total cpu time : 4330.5 secs av.it.: 18.5 thresh= 1.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-07 iter # 37 total cpu time : 4374.3 secs av.it.: 17.4 thresh= 3.724E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-08 iter # 38 total cpu time : 4420.5 secs av.it.: 18.3 thresh= 1.673E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-08 iter # 39 total cpu time : 4464.1 secs av.it.: 17.6 thresh= 1.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.195E-09 iter # 40 total cpu time : 4502.4 secs av.it.: 15.6 thresh= 9.053E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-09 iter # 41 total cpu time : 4551.1 secs av.it.: 20.3 thresh= 3.930E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.692E-08 iter # 42 total cpu time : 4586.4 secs av.it.: 14.0 thresh= 1.922E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.912E-08 iter # 43 total cpu time : 4620.6 secs av.it.: 13.3 thresh= 1.383E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-08 iter # 44 total cpu time : 4663.3 secs av.it.: 17.8 thresh= 1.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.548E-10 iter # 45 total cpu time : 4708.0 secs av.it.: 18.7 thresh= 2.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.004E-10 iter # 46 total cpu time : 4750.2 secs av.it.: 17.3 thresh= 3.001E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.287E-11 iter # 47 total cpu time : 4806.0 secs av.it.: 22.9 thresh= 3.588E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.614E-10 iter # 48 total cpu time : 4846.9 secs av.it.: 16.6 thresh= 1.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.679E-10 iter # 49 total cpu time : 4885.3 secs av.it.: 15.6 thresh= 1.296E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.692E-11 iter # 50 total cpu time : 4932.0 secs av.it.: 19.8 thresh= 6.850E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-10 iter # 51 total cpu time : 4975.0 secs av.it.: 17.4 thresh= 1.047E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-10 iter # 52 total cpu time : 5023.0 secs av.it.: 20.5 thresh= 1.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-09 iter # 53 total cpu time : 5054.6 secs av.it.: 11.9 thresh= 4.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-09 iter # 54 total cpu time : 5096.8 secs av.it.: 17.5 thresh= 3.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.085E-11 iter # 55 total cpu time : 5144.6 secs av.it.: 20.0 thresh= 4.566E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.379E-11 iter # 56 total cpu time : 5189.8 secs av.it.: 18.8 thresh= 5.813E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-12 iter # 57 total cpu time : 5236.5 secs av.it.: 19.7 thresh= 1.517E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.587E-12 iter # 58 total cpu time : 5282.8 secs av.it.: 18.8 thresh= 2.754E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.807E-12 iter # 59 total cpu time : 5322.3 secs av.it.: 15.5 thresh= 2.794E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-12 iter # 60 total cpu time : 5374.3 secs av.it.: 20.4 thresh= 1.128E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.128E-12 iter # 61 total cpu time : 5415.5 secs av.it.: 16.3 thresh= 2.265E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.705E-13 iter # 62 total cpu time : 5460.8 secs av.it.: 18.6 thresh= 5.200E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-13 iter # 63 total cpu time : 5503.0 secs av.it.: 17.5 thresh= 3.530E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.118E-13 iter # 64 total cpu time : 5545.8 secs av.it.: 17.6 thresh= 3.344E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-14 iter # 65 total cpu time : 5593.9 secs av.it.: 20.2 thresh= 1.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-13 iter # 66 total cpu time : 5635.8 secs av.it.: 16.9 thresh= 3.388E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-14 iter # 67 total cpu time : 5680.3 secs av.it.: 18.6 thresh= 1.141E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.428E-14 iter # 68 total cpu time : 5728.5 secs av.it.: 20.2 thresh= 1.558E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-13 iter # 69 total cpu time : 5768.2 secs av.it.: 15.9 thresh= 5.595E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.156E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5806.6 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-02 iter # 2 total cpu time : 5866.0 secs av.it.: 25.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E+02 iter # 3 total cpu time : 5925.6 secs av.it.: 25.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.945E-02 iter # 4 total cpu time : 5981.1 secs av.it.: 23.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.588E+00 iter # 5 total cpu time : 6036.6 secs av.it.: 23.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.993E-03 iter # 6 total cpu time : 6082.2 secs av.it.: 19.0 thresh= 7.742E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.739E-02 iter # 7 total cpu time : 6111.5 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.735E-02 iter # 8 total cpu time : 6153.3 secs av.it.: 17.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.774E-04 iter # 9 total cpu time : 6192.2 secs av.it.: 15.7 thresh= 2.788E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.125E-04 iter # 10 total cpu time : 6233.9 secs av.it.: 17.1 thresh= 1.458E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-04 iter # 11 total cpu time : 6275.9 secs av.it.: 17.4 thresh= 1.219E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.020E-05 iter # 12 total cpu time : 6319.6 secs av.it.: 18.2 thresh= 6.340E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.089E-06 iter # 13 total cpu time : 6359.3 secs av.it.: 16.1 thresh= 3.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.549E-08 iter # 14 total cpu time : 6409.7 secs av.it.: 20.4 thresh= 2.356E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.415E-07 iter # 15 total cpu time : 6454.4 secs av.it.: 17.7 thresh= 3.762E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-07 iter # 16 total cpu time : 6493.8 secs av.it.: 14.8 thresh= 3.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.748E-08 iter # 17 total cpu time : 6535.9 secs av.it.: 17.4 thresh= 1.658E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.788E-08 iter # 18 total cpu time : 6572.8 secs av.it.: 14.9 thresh= 2.406E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.389E-09 iter # 19 total cpu time : 6616.8 secs av.it.: 18.2 thresh= 4.888E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.032E-09 iter # 20 total cpu time : 6663.6 secs av.it.: 19.6 thresh= 4.508E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.191E-09 iter # 21 total cpu time : 6705.3 secs av.it.: 17.2 thresh= 7.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.334E-10 iter # 22 total cpu time : 6747.4 secs av.it.: 17.5 thresh= 2.708E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.444E-09 iter # 23 total cpu time : 6785.4 secs av.it.: 15.5 thresh= 4.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.949E-10 iter # 24 total cpu time : 6824.9 secs av.it.: 17.6 thresh= 2.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.371E-10 iter # 25 total cpu time : 6862.1 secs av.it.: 15.1 thresh= 2.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.346E-11 iter # 26 total cpu time : 6906.7 secs av.it.: 18.3 thresh= 8.571E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.739E-11 iter # 27 total cpu time : 6944.6 secs av.it.: 15.1 thresh= 6.884E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.236E-11 iter # 28 total cpu time : 6984.7 secs av.it.: 16.2 thresh= 7.236E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-12 iter # 29 total cpu time : 7032.1 secs av.it.: 19.9 thresh= 1.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.877E-12 iter # 30 total cpu time : 7078.2 secs av.it.: 19.5 thresh= 1.969E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.408E-12 iter # 31 total cpu time : 7123.4 secs av.it.: 18.7 thresh= 1.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-12 iter # 32 total cpu time : 7169.4 secs av.it.: 19.0 thresh= 1.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.120E-12 iter # 33 total cpu time : 7208.3 secs av.it.: 15.5 thresh= 1.766E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.923E-13 iter # 34 total cpu time : 7256.5 secs av.it.: 19.9 thresh= 9.962E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.434E-12 iter # 35 total cpu time : 7286.7 secs av.it.: 11.3 thresh= 1.560E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.152E-12 iter # 36 total cpu time : 7330.6 secs av.it.: 18.2 thresh= 1.467E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.865E-12 iter # 37 total cpu time : 7369.7 secs av.it.: 15.9 thresh= 1.693E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-13 iter # 38 total cpu time : 7413.3 secs av.it.: 17.8 thresh= 3.709E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-14 iter # 39 total cpu time : 7463.6 secs av.it.: 21.1 thresh= 1.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.756E-14 iter # 40 total cpu time : 7510.8 secs av.it.: 19.6 thresh= 2.785E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-13 iter # 41 total cpu time : 7550.6 secs av.it.: 16.0 thresh= 5.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.222E-13 iter # 42 total cpu time : 7594.2 secs av.it.: 17.5 thresh= 3.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-14 iter # 43 total cpu time : 7645.6 secs av.it.: 20.3 thresh= 1.339E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.153E-13 iter # 44 total cpu time : 7687.7 secs av.it.: 17.1 thresh= 4.640E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.293E-14 iter # 45 total cpu time : 7727.1 secs av.it.: 16.0 thresh= 1.815E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.446E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 7789.2 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.721E-08 iter # 2 total cpu time : 7916.2 secs av.it.: 27.4 thresh= 1.929E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-08 iter # 3 total cpu time : 8040.9 secs av.it.: 27.1 thresh= 1.242E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-09 iter # 4 total cpu time : 8165.7 secs av.it.: 27.1 thresh= 3.996E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-10 iter # 5 total cpu time : 8290.7 secs av.it.: 27.0 thresh= 1.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-11 iter # 6 total cpu time : 8417.9 secs av.it.: 27.5 thresh= 3.166E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.602E-13 iter # 7 total cpu time : 8545.5 secs av.it.: 27.6 thresh= 8.719E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.290E-14 iter # 8 total cpu time : 8672.6 secs av.it.: 27.7 thresh= 1.814E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 6 7 Self-consistent Calculation iter # 1 total cpu time : 8755.5 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-06 iter # 2 total cpu time : 8881.7 secs av.it.: 27.4 thresh= 1.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.848E-07 iter # 3 total cpu time : 9009.3 secs av.it.: 27.3 thresh= 6.963E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-08 iter # 4 total cpu time : 9137.8 secs av.it.: 27.9 thresh= 1.070E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.393E-09 iter # 5 total cpu time : 9264.9 secs av.it.: 27.3 thresh= 4.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.172E-11 iter # 6 total cpu time : 9394.9 secs av.it.: 28.3 thresh= 8.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-11 iter # 7 total cpu time : 9521.9 secs av.it.: 27.5 thresh= 5.996E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.847E-13 iter # 8 total cpu time : 9650.5 secs av.it.: 28.0 thresh= 9.406E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.138E-14 iter # 9 total cpu time : 9777.5 secs av.it.: 27.7 thresh= 1.462E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 8 9 Self-consistent Calculation iter # 1 total cpu time : 9863.5 secs av.it.: 16.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.180E-06 iter # 2 total cpu time : 9990.3 secs av.it.: 26.9 thresh= 2.044E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.855E-07 iter # 3 total cpu time : 10111.9 secs av.it.: 26.7 thresh= 8.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.819E-09 iter # 4 total cpu time : 10241.8 secs av.it.: 27.8 thresh= 8.842E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-09 iter # 5 total cpu time : 10366.5 secs av.it.: 27.3 thresh= 3.980E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.950E-11 iter # 6 total cpu time : 10490.7 secs av.it.: 27.5 thresh= 8.337E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-11 iter # 7 total cpu time : 10617.1 secs av.it.: 27.5 thresh= 3.204E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.158E-12 iter # 8 total cpu time : 10742.2 secs av.it.: 27.0 thresh= 1.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.928E-14 iter # 9 total cpu time : 10870.8 secs av.it.: 27.7 thresh= 1.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.114E-16 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 0.333333333 -0.333333333 2 0.333333333 0.333333333 0.333333333 3 0.333333333 -0.333333333 -0.333333333 4 -0.333333333 -0.333333333 0.333333333 In addition there is the -q list: 1 0.333333333 -0.333333333 0.333333333 2 -0.333333333 -0.333333333 -0.333333333 3 -0.333333333 0.333333333 0.333333333 4 0.333333333 0.333333333 -0.333333333 Diagonalizing the dynamical matrix q = ( -0.333333333 0.333333333 -0.333333333 ) ************************************************************************** freq ( 1) = 2.955950 [THz] = 98.599881 [cm-1] freq ( 2) = 2.955950 [THz] = 98.599881 [cm-1] freq ( 3) = 3.524983 [THz] = 117.580766 [cm-1] freq ( 4) = 6.887422 [THz] = 229.739667 [cm-1] freq ( 5) = 6.888998 [THz] = 229.792249 [cm-1] freq ( 6) = 6.888998 [THz] = 229.792249 [cm-1] freq ( 7) = 8.991648 [THz] = 299.929076 [cm-1] freq ( 8) = 9.353383 [THz] = 311.995283 [cm-1] freq ( 9) = 9.353383 [THz] = 311.995283 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 98.6 [cm-1] --> E L_3 freq ( 3 - 3) = 117.6 [cm-1] --> A_1 L_1 freq ( 4 - 4) = 229.7 [cm-1] --> A_1 L_1 freq ( 5 - 6) = 229.8 [cm-1] --> E L_3 freq ( 7 - 7) = 299.9 [cm-1] --> A_1 L_1 freq ( 8 - 9) = 312.0 [cm-1] --> E L_3 Calculation of q = 0.0000000 0.6666667 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 11 747 747 136 Max 35 35 12 751 751 138 Sum 1099 1099 361 23973 23973 4381 Title: #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.310157 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99000 Cr( 1.00) Si 4.00 28.08000 Si( 1.00) Ni 10.00 58.69000 Ni( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Cr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 Ni tau( 3) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2320 Gaussian smearing, width (Ry)= 0.0010 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 9.66 MB Estimated total dynamical RAM > 309.11 MB Check: negative core charge= -0.000040 The potential is recalculated from file : ./OUT/_ph0/NiCrSi.save/charge-density Starting wfcs are 23 atomic + 2 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 18.5 total cpu time spent up to now is 346.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9475 ev Writing output data file ./OUT/_ph0/NiCrSi.save/ #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 kinetic-energy cut-off = 75.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.31016 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cr 51.9900 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.50000 0.50000 0.50000 ) 3 Ni 58.6900 tau( 3) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.6666667 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 807.7781 ( 748 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 2320 Gaussian smearing, width (Ry)= 0.0010 PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, C_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 = 2.8000 PHONON : 2h55m CPU 3h 5m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11159.4 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-03 iter # 2 total cpu time : 11246.9 secs av.it.: 25.9 thresh= 5.494E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.854E+01 iter # 3 total cpu time : 11330.5 secs av.it.: 24.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.423E-02 iter # 4 total cpu time : 11413.5 secs av.it.: 24.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E+00 iter # 5 total cpu time : 11497.4 secs av.it.: 24.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.236E-03 iter # 6 total cpu time : 11565.7 secs av.it.: 19.8 thresh= 6.509E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.991E-02 iter # 7 total cpu time : 11627.2 secs av.it.: 17.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-03 iter # 8 total cpu time : 11686.0 secs av.it.: 16.4 thresh= 3.454E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.297E-03 iter # 9 total cpu time : 11741.0 secs av.it.: 15.3 thresh= 3.602E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.606E-05 iter # 10 total cpu time : 11804.0 secs av.it.: 17.9 thresh= 7.487E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-05 iter # 11 total cpu time : 11864.2 secs av.it.: 16.9 thresh= 4.897E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-06 iter # 12 total cpu time : 11937.7 secs av.it.: 20.4 thresh= 1.021E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-06 iter # 13 total cpu time : 12005.4 secs av.it.: 19.2 thresh= 1.077E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.534E-07 iter # 14 total cpu time : 12068.2 secs av.it.: 17.9 thresh= 8.680E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.393E-08 iter # 15 total cpu time : 12139.3 secs av.it.: 20.3 thresh= 1.547E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.002E-08 iter # 16 total cpu time : 12199.3 secs av.it.: 17.0 thresh= 2.237E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.000E-08 iter # 17 total cpu time : 12274.7 secs av.it.: 22.2 thresh= 2.000E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E-07 iter # 18 total cpu time : 12343.9 secs av.it.: 20.1 thresh= 4.749E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.834E-08 iter # 19 total cpu time : 12427.9 secs av.it.: 24.9 thresh= 1.958E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.153E-06 iter # 20 total cpu time : 12497.3 secs av.it.: 19.7 thresh= 1.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.932E-06 iter # 21 total cpu time : 12555.0 secs av.it.: 16.3 thresh= 1.712E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.128E-08 iter # 22 total cpu time : 12632.6 secs av.it.: 22.5 thresh= 2.264E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.144E-06 iter # 23 total cpu time : 12690.3 secs av.it.: 16.1 thresh= 2.268E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-07 iter # 24 total cpu time : 12758.8 secs av.it.: 19.8 thresh= 3.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-07 iter # 25 total cpu time : 12821.3 secs av.it.: 17.2 thresh= 4.591E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.778E-09 iter # 26 total cpu time : 12899.8 secs av.it.: 22.4 thresh= 8.819E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-07 iter # 27 total cpu time : 12960.2 secs av.it.: 17.0 thresh= 3.520E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.112E-09 iter # 28 total cpu time : 13016.0 secs av.it.: 15.4 thresh= 9.546E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.080E-10 iter # 29 total cpu time : 13097.1 secs av.it.: 23.6 thresh= 2.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.086E-08 iter # 30 total cpu time : 13158.0 secs av.it.: 17.3 thresh= 2.021E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.643E-09 iter # 31 total cpu time : 13220.9 secs av.it.: 18.0 thresh= 5.141E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.323E-10 iter # 32 total cpu time : 13288.0 secs av.it.: 19.2 thresh= 1.823E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.653E-10 iter # 33 total cpu time : 13353.2 secs av.it.: 18.7 thresh= 2.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-09 iter # 34 total cpu time : 13416.1 secs av.it.: 17.9 thresh= 3.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-10 iter # 35 total cpu time : 13472.4 secs av.it.: 15.6 thresh= 1.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-11 iter # 36 total cpu time : 13541.3 secs av.it.: 19.8 thresh= 5.417E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-10 iter # 37 total cpu time : 13597.7 secs av.it.: 15.7 thresh= 1.816E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-09 iter # 38 total cpu time : 13655.0 secs av.it.: 16.0 thresh= 3.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.193E-12 iter # 39 total cpu time : 13724.0 secs av.it.: 19.8 thresh= 3.032E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-11 iter # 40 total cpu time : 13790.9 secs av.it.: 19.3 thresh= 4.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-11 iter # 41 total cpu time : 13857.9 secs av.it.: 18.9 thresh= 3.701E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.092E-13 iter # 42 total cpu time : 13932.9 secs av.it.: 20.8 thresh= 5.560E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.115E-13 iter # 43 total cpu time : 14002.3 secs av.it.: 20.0 thresh= 6.415E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.323E-14 iter # 44 total cpu time : 14071.6 secs av.it.: 20.1 thresh= 2.307E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.028E-14 iter # 45 total cpu time : 14147.5 secs av.it.: 22.0 thresh= 2.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.155E-13 iter # 46 total cpu time : 14218.7 secs av.it.: 20.5 thresh= 7.180E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.546E-12 iter # 47 total cpu time : 14279.4 secs av.it.: 17.2 thresh= 1.595E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.809E-14 iter # 48 total cpu time : 14356.1 secs av.it.: 22.0 thresh= 2.794E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.487E-13 iter # 49 total cpu time : 14424.1 secs av.it.: 19.8 thresh= 8.054E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-12 iter # 50 total cpu time : 14485.1 secs av.it.: 17.3 thresh= 1.612E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.260E-13 iter # 51 total cpu time : 14543.7 secs av.it.: 16.6 thresh= 9.088E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-13 iter # 52 total cpu time : 14605.3 secs av.it.: 17.8 thresh= 3.244E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-14 iter # 53 total cpu time : 14674.3 secs av.it.: 20.0 thresh= 1.217E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-14 iter # 54 total cpu time : 14735.6 secs av.it.: 17.6 thresh= 2.198E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.325E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 14803.7 secs av.it.: 18.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.552E-02 iter # 2 total cpu time : 14893.5 secs av.it.: 27.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E+02 iter # 3 total cpu time : 14986.4 secs av.it.: 27.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.168E-01 iter # 4 total cpu time : 15079.1 secs av.it.: 27.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.424E+01 iter # 5 total cpu time : 15168.3 secs av.it.: 26.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.330E-01 iter # 6 total cpu time : 15247.6 secs av.it.: 23.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E+00 iter # 7 total cpu time : 15325.8 secs av.it.: 22.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-02 iter # 8 total cpu time : 15390.4 secs av.it.: 18.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.758E-02 iter # 9 total cpu time : 15450.2 secs av.it.: 17.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.060E-03 iter # 10 total cpu time : 15515.3 secs av.it.: 18.7 thresh= 3.256E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-03 iter # 11 total cpu time : 15573.4 secs av.it.: 16.6 thresh= 3.458E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.419E-05 iter # 12 total cpu time : 15645.1 secs av.it.: 20.7 thresh= 4.918E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-05 iter # 13 total cpu time : 15714.6 secs av.it.: 19.8 thresh= 5.370E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.842E-05 iter # 14 total cpu time : 15778.8 secs av.it.: 18.0 thresh= 6.198E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.438E-06 iter # 15 total cpu time : 15841.2 secs av.it.: 17.8 thresh= 2.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-06 iter # 16 total cpu time : 15910.8 secs av.it.: 20.5 thresh= 1.125E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-06 iter # 17 total cpu time : 15978.6 secs av.it.: 19.7 thresh= 1.021E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-06 iter # 18 total cpu time : 16034.2 secs av.it.: 15.8 thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.272E-07 iter # 19 total cpu time : 16098.9 secs av.it.: 18.6 thresh= 8.528E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.794E-08 iter # 20 total cpu time : 16171.1 secs av.it.: 20.9 thresh= 3.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-07 iter # 21 total cpu time : 16228.5 secs av.it.: 16.1 thresh= 4.049E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.150E-09 iter # 22 total cpu time : 16294.4 secs av.it.: 18.7 thresh= 8.456E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-08 iter # 23 total cpu time : 16348.6 secs av.it.: 15.2 thresh= 1.149E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.163E-08 iter # 24 total cpu time : 16406.9 secs av.it.: 16.5 thresh= 1.078E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-10 iter # 25 total cpu time : 16487.9 secs av.it.: 24.0 thresh= 1.149E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.890E-09 iter # 26 total cpu time : 16551.6 secs av.it.: 18.4 thresh= 8.301E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-09 iter # 27 total cpu time : 16617.1 secs av.it.: 19.0 thresh= 4.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.375E-10 iter # 28 total cpu time : 16686.9 secs av.it.: 19.7 thresh= 2.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-10 iter # 29 total cpu time : 16753.1 secs av.it.: 18.7 thresh= 1.696E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-10 iter # 30 total cpu time : 16823.7 secs av.it.: 20.9 thresh= 1.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-10 iter # 31 total cpu time : 16883.5 secs av.it.: 16.7 thresh= 1.795E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-11 iter # 32 total cpu time : 16955.7 secs av.it.: 21.2 thresh= 3.349E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.030E-12 iter # 33 total cpu time : 17034.3 secs av.it.: 23.3 thresh= 2.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.728E-11 iter # 34 total cpu time : 17103.1 secs av.it.: 20.0 thresh= 9.863E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.896E-10 iter # 35 total cpu time : 17164.7 secs av.it.: 17.7 thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-12 iter # 36 total cpu time : 17235.3 secs av.it.: 20.4 thresh= 1.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.679E-12 iter # 37 total cpu time : 17318.0 secs av.it.: 24.8 thresh= 1.296E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.776E-10 iter # 38 total cpu time : 17376.3 secs av.it.: 16.3 thresh= 1.666E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.489E-10 iter # 39 total cpu time : 17438.3 secs av.it.: 17.9 thresh= 1.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-12 iter # 40 total cpu time : 17507.8 secs av.it.: 19.9 thresh= 1.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.965E-12 iter # 41 total cpu time : 17570.7 secs av.it.: 18.2 thresh= 1.991E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.694E-13 iter # 42 total cpu time : 17645.5 secs av.it.: 21.7 thresh= 5.190E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.507E-12 iter # 43 total cpu time : 17702.4 secs av.it.: 15.1 thresh= 1.228E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.505E-14 iter # 44 total cpu time : 17767.8 secs av.it.: 18.8 thresh= 2.916E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-13 iter # 45 total cpu time : 17830.6 secs av.it.: 18.1 thresh= 3.631E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.617E-13 iter # 46 total cpu time : 17890.4 secs av.it.: 16.6 thresh= 5.116E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 17953.5 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.531E-02 iter # 2 total cpu time : 18043.3 secs av.it.: 26.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.599E+02 iter # 3 total cpu time : 18133.4 secs av.it.: 27.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.265E-01 iter # 4 total cpu time : 18212.2 secs av.it.: 23.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.118E+00 iter # 5 total cpu time : 18290.0 secs av.it.: 22.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.415E-02 iter # 6 total cpu time : 18363.2 secs av.it.: 21.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-01 iter # 7 total cpu time : 18432.0 secs av.it.: 19.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-03 iter # 8 total cpu time : 18488.9 secs av.it.: 15.9 thresh= 5.626E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.672E-03 iter # 9 total cpu time : 18546.0 secs av.it.: 16.2 thresh= 4.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.908E-06 iter # 10 total cpu time : 18617.6 secs av.it.: 20.7 thresh= 2.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.655E-06 iter # 11 total cpu time : 18681.7 secs av.it.: 18.3 thresh= 2.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.682E-06 iter # 12 total cpu time : 18741.6 secs av.it.: 16.9 thresh= 2.946E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.925E-07 iter # 13 total cpu time : 18813.1 secs av.it.: 20.9 thresh= 5.409E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.272E-06 iter # 14 total cpu time : 18875.7 secs av.it.: 17.5 thresh= 1.128E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.638E-08 iter # 15 total cpu time : 18947.1 secs av.it.: 20.1 thresh= 2.764E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-07 iter # 16 total cpu time : 19012.7 secs av.it.: 18.2 thresh= 3.315E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.287E-09 iter # 17 total cpu time : 19085.5 secs av.it.: 20.9 thresh= 9.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.415E-08 iter # 18 total cpu time : 19155.7 secs av.it.: 20.4 thresh= 1.848E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.686E-07 iter # 19 total cpu time : 19214.6 secs av.it.: 16.8 thresh= 5.183E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.464E-08 iter # 20 total cpu time : 19280.5 secs av.it.: 19.0 thresh= 1.210E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.092E-08 iter # 21 total cpu time : 19345.0 secs av.it.: 18.6 thresh= 1.446E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-07 iter # 22 total cpu time : 19405.6 secs av.it.: 17.1 thresh= 3.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.241E-09 iter # 23 total cpu time : 19461.2 secs av.it.: 15.4 thresh= 6.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.988E-10 iter # 24 total cpu time : 19532.3 secs av.it.: 20.6 thresh= 2.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.787E-09 iter # 25 total cpu time : 19601.8 secs av.it.: 20.3 thresh= 4.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.782E-09 iter # 26 total cpu time : 19673.7 secs av.it.: 20.9 thresh= 7.604E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.234E-07 iter # 27 total cpu time : 19732.4 secs av.it.: 15.7 thresh= 3.512E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-09 iter # 28 total cpu time : 19805.3 secs av.it.: 19.9 thresh= 5.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.245E-09 iter # 29 total cpu time : 19872.8 secs av.it.: 19.2 thresh= 4.738E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.772E-10 iter # 30 total cpu time : 19948.2 secs av.it.: 22.0 thresh= 2.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-08 iter # 31 total cpu time : 20009.1 secs av.it.: 17.4 thresh= 1.104E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.817E-10 iter # 32 total cpu time : 20066.2 secs av.it.: 15.9 thresh= 2.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.276E-10 iter # 33 total cpu time : 20136.5 secs av.it.: 20.3 thresh= 1.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.378E-10 iter # 34 total cpu time : 20193.2 secs av.it.: 16.0 thresh= 2.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.610E-10 iter # 35 total cpu time : 20247.6 secs av.it.: 15.0 thresh= 1.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-11 iter # 36 total cpu time : 20308.8 secs av.it.: 17.5 thresh= 4.032E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.983E-13 iter # 37 total cpu time : 20382.8 secs av.it.: 21.5 thresh= 9.992E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-11 iter # 38 total cpu time : 20443.3 secs av.it.: 17.3 thresh= 3.507E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-12 iter # 39 total cpu time : 20519.0 secs av.it.: 22.1 thresh= 1.014E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-11 iter # 40 total cpu time : 20578.1 secs av.it.: 16.8 thresh= 5.206E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.406E-13 iter # 41 total cpu time : 20658.0 secs av.it.: 23.6 thresh= 6.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-11 iter # 42 total cpu time : 20722.2 secs av.it.: 18.1 thresh= 3.736E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.446E-13 iter # 43 total cpu time : 20788.4 secs av.it.: 17.8 thresh= 6.668E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.741E-14 iter # 44 total cpu time : 20857.0 secs av.it.: 20.0 thresh= 2.956E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.308E-13 iter # 45 total cpu time : 20916.4 secs av.it.: 17.1 thresh= 3.617E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.350E-14 iter # 46 total cpu time : 20979.9 secs av.it.: 18.3 thresh= 1.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-14 iter # 47 total cpu time : 21035.6 secs av.it.: 15.5 thresh= 2.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.924E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 21090.0 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-05 iter # 2 total cpu time : 21170.1 secs av.it.: 24.3 thresh= 3.303E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-06 iter # 3 total cpu time : 21249.5 secs av.it.: 23.7 thresh= 2.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.057E-09 iter # 4 total cpu time : 21335.9 secs av.it.: 25.8 thresh= 9.517E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-09 iter # 5 total cpu time : 21419.5 secs av.it.: 24.8 thresh= 5.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-10 iter # 6 total cpu time : 21504.0 secs av.it.: 25.0 thresh= 1.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-12 iter # 7 total cpu time : 21586.4 secs av.it.: 24.6 thresh= 1.027E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.493E-14 iter # 8 total cpu time : 21663.5 secs av.it.: 24.8 thresh= 1.869E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.194E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 21719.6 secs av.it.: 16.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-05 iter # 2 total cpu time : 21794.0 secs av.it.: 24.5 thresh= 4.832E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.936E-06 iter # 3 total cpu time : 21866.4 secs av.it.: 23.7 thresh= 2.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.148E-08 iter # 4 total cpu time : 21944.2 secs av.it.: 25.4 thresh= 2.037E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.225E-09 iter # 5 total cpu time : 22021.6 secs av.it.: 25.1 thresh= 4.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-10 iter # 6 total cpu time : 22099.7 secs av.it.: 25.4 thresh= 1.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-12 iter # 7 total cpu time : 22177.0 secs av.it.: 25.2 thresh= 1.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-14 iter # 8 total cpu time : 22253.2 secs av.it.: 24.9 thresh= 1.288E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.483E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 22294.1 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.247E-07 iter # 2 total cpu time : 22367.3 secs av.it.: 24.1 thresh= 5.698E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-07 iter # 3 total cpu time : 22440.1 secs av.it.: 23.8 thresh= 3.789E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.799E-10 iter # 4 total cpu time : 22518.2 secs av.it.: 25.3 thresh= 2.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.391E-10 iter # 5 total cpu time : 22600.3 secs av.it.: 24.8 thresh= 1.546E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-12 iter # 6 total cpu time : 22678.7 secs av.it.: 25.6 thresh= 1.372E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.179E-14 iter # 7 total cpu time : 22750.3 secs av.it.: 23.5 thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.024E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 22791.8 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.247E-07 iter # 2 total cpu time : 22865.6 secs av.it.: 24.0 thresh= 5.698E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-07 iter # 3 total cpu time : 22938.3 secs av.it.: 23.8 thresh= 3.789E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.799E-10 iter # 4 total cpu time : 23017.4 secs av.it.: 25.3 thresh= 2.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.392E-10 iter # 5 total cpu time : 23094.6 secs av.it.: 24.8 thresh= 1.547E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-12 iter # 6 total cpu time : 23172.7 secs av.it.: 25.6 thresh= 1.372E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.178E-14 iter # 7 total cpu time : 23245.1 secs av.it.: 23.5 thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.024E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 23294.2 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-05 iter # 2 total cpu time : 23367.8 secs av.it.: 24.3 thresh= 3.303E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-06 iter # 3 total cpu time : 23448.3 secs av.it.: 23.7 thresh= 2.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.055E-09 iter # 4 total cpu time : 23526.4 secs av.it.: 25.8 thresh= 9.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-09 iter # 5 total cpu time : 23602.6 secs av.it.: 24.8 thresh= 5.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-10 iter # 6 total cpu time : 23680.6 secs av.it.: 25.0 thresh= 1.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-12 iter # 7 total cpu time : 23755.8 secs av.it.: 24.6 thresh= 1.027E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.492E-14 iter # 8 total cpu time : 23831.8 secs av.it.: 24.8 thresh= 1.869E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.189E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 23888.6 secs av.it.: 16.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-05 iter # 2 total cpu time : 23963.6 secs av.it.: 24.5 thresh= 4.832E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.936E-06 iter # 3 total cpu time : 24035.9 secs av.it.: 23.7 thresh= 2.989E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.147E-08 iter # 4 total cpu time : 24113.6 secs av.it.: 25.4 thresh= 2.037E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.224E-09 iter # 5 total cpu time : 24196.8 secs av.it.: 25.1 thresh= 4.716E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-10 iter # 6 total cpu time : 24273.8 secs av.it.: 25.4 thresh= 1.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-12 iter # 7 total cpu time : 24352.1 secs av.it.: 25.2 thresh= 1.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-14 iter # 8 total cpu time : 24428.5 secs av.it.: 24.9 thresh= 1.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.486E-16 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 0.666666667 0.000000000 2 0.000000000 0.000000000 -0.666666667 3 -0.666666667 0.000000000 0.000000000 4 0.666666667 0.000000000 0.000000000 5 0.000000000 -0.666666667 0.000000000 6 0.000000000 0.000000000 0.666666667 Diagonalizing the dynamical matrix q = ( 0.000000000 0.666666667 0.000000000 ) ************************************************************************** freq ( 1) = 3.278878 [THz] = 109.371585 [cm-1] freq ( 2) = 3.278878 [THz] = 109.371585 [cm-1] freq ( 3) = 4.712831 [THz] = 157.203117 [cm-1] freq ( 4) = 6.332820 [THz] = 211.240144 [cm-1] freq ( 5) = 6.659352 [THz] = 222.132082 [cm-1] freq ( 6) = 6.659352 [THz] = 222.132082 [cm-1] freq ( 7) = 8.849684 [THz] = 295.193669 [cm-1] freq ( 8) = 9.728922 [THz] = 324.521912 [cm-1] freq ( 9) = 9.728922 [THz] = 324.521912 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 109.4 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 109.4 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 157.2 [cm-1] --> A_1 D_1 S_1 freq ( 4 - 4) = 211.2 [cm-1] --> A_1 D_1 S_1 freq ( 5 - 5) = 222.1 [cm-1] --> B_1 D_3 S_3 freq ( 6 - 6) = 222.1 [cm-1] --> B_2 D_4 S_4 freq ( 7 - 7) = 295.2 [cm-1] --> A_1 D_1 S_1 freq ( 8 - 8) = 324.5 [cm-1] --> B_1 D_3 S_3 freq ( 9 - 9) = 324.5 [cm-1] --> B_2 D_4 S_4 Calculation of q = 0.6666667 -0.0000000 0.6666667 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 11 747 747 144 Max 35 35 12 751 751 147 Sum 1099 1099 367 23973 23973 4645 Title: #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.310157 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99000 Cr( 1.00) Si 4.00 28.08000 Si( 1.00) Ni 10.00 58.69000 Ni( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Cr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 Ni tau( 3) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 4352 Gaussian smearing, width (Ry)= 0.0010 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 9.73 MB Estimated total dynamical RAM > 311.27 MB Check: negative core charge= -0.000040 The potential is recalculated from file : ./OUT/_ph0/NiCrSi.save/charge-density Starting wfcs are 23 atomic + 2 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 18.7 total cpu time spent up to now is 689.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.9475 ev Writing output data file ./OUT/_ph0/NiCrSi.save/ #phonon of NiCrSi structure bravais-lattice index = 2 lattice parameter (alat) = 10.3102 a.u. unit-cell volume = 273.9907 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 kinetic-energy cut-off = 75.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.31016 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cr 51.9900 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.50000 0.50000 0.50000 ) 3 Ni 58.6900 tau( 3) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.6666667 -0.0000000 0.6666667 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 807.7781 ( 748 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 4352 Gaussian smearing, width (Ry)= 0.0010 PseudoPot. # 1 for Cr read from file: /home/sohail/pseudo/Cr.pbe-sp-van.UPF MD5 check sum: 8502b5ed70ede749f27f2d0d0f67714a Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Si read from file: /home/sohail/pseudo/Si.pbe-n-van.UPF MD5 check sum: 930f6c958c344f384ac497f73762a06c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ni read from file: /home/sohail/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, C_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 = 2.8000 PHONON : 6h32m CPU 6h53m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 24932.5 secs av.it.: 17.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.127E-04 iter # 2 total cpu time : 25089.5 secs av.it.: 27.5 thresh= 1.768E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.425E-01 iter # 3 total cpu time : 25223.9 secs av.it.: 23.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.672E-02 iter # 4 total cpu time : 25350.9 secs av.it.: 21.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.399E-04 iter # 5 total cpu time : 25489.7 secs av.it.: 22.9 thresh= 3.066E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.366E-04 iter # 6 total cpu time : 25610.2 secs av.it.: 20.4 thresh= 1.538E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.776E-06 iter # 7 total cpu time : 25745.0 secs av.it.: 23.2 thresh= 2.962E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.962E-05 iter # 8 total cpu time : 25853.4 secs av.it.: 18.0 thresh= 5.443E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.307E-06 iter # 9 total cpu time : 25977.6 secs av.it.: 21.2 thresh= 1.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-07 iter # 10 total cpu time : 26118.4 secs av.it.: 24.3 thresh= 6.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-06 iter # 11 total cpu time : 26251.4 secs av.it.: 21.3 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.625E-08 iter # 12 total cpu time : 26380.4 secs av.it.: 22.2 thresh= 2.761E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.827E-08 iter # 13 total cpu time : 26508.1 secs av.it.: 21.8 thresh= 1.681E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-09 iter # 14 total cpu time : 26656.2 secs av.it.: 25.8 thresh= 9.680E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.757E-07 iter # 15 total cpu time : 26770.4 secs av.it.: 19.2 thresh= 8.220E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.937E-07 iter # 16 total cpu time : 26886.5 secs av.it.: 19.6 thresh= 5.420E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.946E-08 iter # 17 total cpu time : 27024.6 secs av.it.: 22.7 thresh= 1.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.902E-08 iter # 18 total cpu time : 27151.1 secs av.it.: 21.7 thresh= 2.627E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.221E-08 iter # 19 total cpu time : 27277.5 secs av.it.: 21.5 thresh= 2.055E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.602E-09 iter # 20 total cpu time : 27417.1 secs av.it.: 24.0 thresh= 6.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.810E-08 iter # 21 total cpu time : 27537.3 secs av.it.: 20.5 thresh= 1.676E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.594E-08 iter # 22 total cpu time : 27678.5 secs av.it.: 23.0 thresh= 1.896E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.095E-07 iter # 23 total cpu time : 27792.1 secs av.it.: 19.3 thresh= 6.400E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-08 iter # 24 total cpu time : 27939.4 secs av.it.: 25.1 thresh= 1.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.517E-07 iter # 25 total cpu time : 28055.3 secs av.it.: 19.4 thresh= 9.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.905E-09 iter # 26 total cpu time : 28208.2 secs av.it.: 26.6 thresh= 4.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.098E-08 iter # 27 total cpu time : 28341.4 secs av.it.: 21.6 thresh= 2.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-07 iter # 28 total cpu time : 28459.3 secs av.it.: 20.1 thresh= 3.294E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.873E-08 iter # 29 total cpu time : 28580.7 secs av.it.: 20.7 thresh= 2.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.138E-08 iter # 30 total cpu time : 28718.3 secs av.it.: 23.3 thresh= 1.462E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.055E-07 iter # 31 total cpu time : 28840.7 secs av.it.: 20.3 thresh= 4.533E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-08 iter # 32 total cpu time : 28986.1 secs av.it.: 23.7 thresh= 1.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-07 iter # 33 total cpu time : 29107.2 secs av.it.: 20.8 thresh= 3.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.187E-08 iter # 34 total cpu time : 29247.2 secs av.it.: 24.1 thresh= 1.479E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.596E-07 iter # 35 total cpu time : 29370.6 secs av.it.: 20.9 thresh= 7.481E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.494E-07 iter # 36 total cpu time : 29494.1 secs av.it.: 21.1 thresh= 8.059E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.692E-07 iter # 37 total cpu time : 29606.7 secs av.it.: 19.0 thresh= 9.323E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E-08 iter # 38 total cpu time : 29754.7 secs av.it.: 24.5 thresh= 1.058E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.207E-07 iter # 39 total cpu time : 29881.1 secs av.it.: 21.7 thresh= 3.474E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.463E-08 iter # 40 total cpu time : 30006.0 secs av.it.: 21.3 thresh= 2.542E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.480E-09 iter # 41 total cpu time : 30149.0 secs av.it.: 24.7 thresh= 9.737E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.382E-07 iter # 42 total cpu time : 30268.8 secs av.it.: 20.3 thresh= 5.816E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.594E-07 iter # 43 total cpu time : 30407.6 secs av.it.: 22.8 thresh= 3.992E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.200E-07 iter # 44 total cpu time : 30537.4 secs av.it.: 22.4 thresh= 5.657E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.947E-07 iter # 45 total cpu time : 30654.4 secs av.it.: 19.7 thresh= 8.915E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-08 iter # 46 total cpu time : 30788.8 secs av.it.: 23.1 thresh= 1.297E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.110E-09 iter # 47 total cpu time : 30943.8 secs av.it.: 26.8 thresh= 7.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.321E-06 iter # 48 total cpu time : 31055.2 secs av.it.: 18.1 thresh= 1.523E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.246E-08 iter # 49 total cpu time : 31191.6 secs av.it.: 22.4 thresh= 1.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.104E-08 iter # 50 total cpu time : 31325.7 secs av.it.: 22.8 thresh= 1.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-07 iter # 51 total cpu time : 31453.4 secs av.it.: 21.7 thresh= 4.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-07 iter # 52 total cpu time : 31576.7 secs av.it.: 20.9 thresh= 5.557E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.429E-09 iter # 53 total cpu time : 31717.4 secs av.it.: 24.6 thresh= 4.929E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.578E-08 iter # 54 total cpu time : 31837.2 secs av.it.: 18.9 thresh= 2.929E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.896E-09 iter # 55 total cpu time : 31984.3 secs av.it.: 25.9 thresh= 6.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-07 iter # 56 total cpu time : 32104.8 secs av.it.: 20.3 thresh= 4.044E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.860E-07 iter # 57 total cpu time : 32217.1 secs av.it.: 18.9 thresh= 4.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.425E-09 iter # 58 total cpu time : 32376.0 secs av.it.: 25.9 thresh= 4.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.063E-08 iter # 59 total cpu time : 32506.6 secs av.it.: 21.9 thresh= 2.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.815E-08 iter # 60 total cpu time : 32621.8 secs av.it.: 18.8 thresh= 2.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-09 iter # 61 total cpu time : 32757.1 secs av.it.: 22.9 thresh= 3.299E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.790E-10 iter # 62 total cpu time : 32891.8 secs av.it.: 22.7 thresh= 3.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.010E-08 iter # 63 total cpu time : 33018.6 secs av.it.: 21.5 thresh= 1.005E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.587E-08 iter # 64 total cpu time : 33138.0 secs av.it.: 20.2 thresh= 1.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.730E-10 iter # 65 total cpu time : 33273.3 secs av.it.: 22.0 thresh= 2.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.203E-10 iter # 66 total cpu time : 33408.3 secs av.it.: 23.3 thresh= 2.050E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.988E-09 iter # 67 total cpu time : 33533.4 secs av.it.: 21.4 thresh= 4.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.051E-10 iter # 68 total cpu time : 33661.9 secs av.it.: 21.9 thresh= 1.747E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.341E-11 iter # 69 total cpu time : 33793.6 secs av.it.: 22.5 thresh= 7.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.705E-10 iter # 70 total cpu time : 33947.4 secs av.it.: 25.6 thresh= 1.645E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.206E-08 iter # 71 total cpu time : 34053.3 secs av.it.: 17.6 thresh= 2.684E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-10 iter # 72 total cpu time : 34189.9 secs av.it.: 23.1 thresh= 1.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-10 iter # 73 total cpu time : 34322.4 secs av.it.: 22.8 thresh= 1.217E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-10 iter # 74 total cpu time : 34447.6 secs av.it.: 21.3 thresh= 1.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.984E-11 iter # 75 total cpu time : 34569.9 secs av.it.: 20.6 thresh= 4.455E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.528E-13 iter # 76 total cpu time : 34707.5 secs av.it.: 22.5 thresh= 8.677E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.498E-13 iter # 77 total cpu time : 34847.6 secs av.it.: 24.3 thresh= 7.415E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-11 iter # 78 total cpu time : 34955.7 secs av.it.: 17.8 thresh= 5.919E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-14 iter # 79 total cpu time : 35102.7 secs av.it.: 25.3 thresh= 1.255E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-13 iter # 80 total cpu time : 35233.0 secs av.it.: 22.2 thresh= 3.239E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-13 iter # 81 total cpu time : 35358.6 secs av.it.: 20.6 thresh= 4.048E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.798E-14 iter # 82 total cpu time : 35471.2 secs av.it.: 18.5 thresh= 2.966E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.449E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 35567.4 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-05 iter # 2 total cpu time : 35725.3 secs av.it.: 27.6 thresh= 6.240E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.364E-02 iter # 3 total cpu time : 35846.5 secs av.it.: 20.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.508E-04 iter # 4 total cpu time : 35986.5 secs av.it.: 23.0 thresh= 1.584E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-04 iter # 5 total cpu time : 36112.2 secs av.it.: 21.5 thresh= 1.972E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-04 iter # 6 total cpu time : 36224.6 secs av.it.: 18.7 thresh= 1.283E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.609E-07 iter # 7 total cpu time : 36363.3 secs av.it.: 23.6 thresh= 8.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.201E-06 iter # 8 total cpu time : 36470.5 secs av.it.: 17.7 thresh= 2.050E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.278E-07 iter # 9 total cpu time : 36590.1 secs av.it.: 20.0 thresh= 5.725E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.021E-09 iter # 10 total cpu time : 36733.1 secs av.it.: 23.5 thresh= 6.341E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.952E-10 iter # 11 total cpu time : 36877.8 secs av.it.: 24.9 thresh= 2.992E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-08 iter # 12 total cpu time : 37000.8 secs av.it.: 20.9 thresh= 1.032E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.992E-09 iter # 13 total cpu time : 37121.7 secs av.it.: 20.4 thresh= 5.470E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-09 iter # 14 total cpu time : 37244.0 secs av.it.: 20.6 thresh= 3.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.754E-09 iter # 15 total cpu time : 37367.9 secs av.it.: 21.2 thresh= 5.248E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.312E-10 iter # 16 total cpu time : 37514.9 secs av.it.: 24.4 thresh= 2.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-08 iter # 17 total cpu time : 37625.6 secs av.it.: 18.4 thresh= 1.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.007E-10 iter # 18 total cpu time : 37763.6 secs av.it.: 23.5 thresh= 2.451E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.295E-09 iter # 19 total cpu time : 37889.1 secs av.it.: 21.4 thresh= 6.554E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-09 iter # 20 total cpu time : 38016.0 secs av.it.: 21.5 thresh= 4.785E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.272E-09 iter # 21 total cpu time : 38140.1 secs av.it.: 20.3 thresh= 6.536E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.393E-10 iter # 22 total cpu time : 38261.3 secs av.it.: 20.0 thresh= 1.180E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-11 iter # 23 total cpu time : 38401.5 secs av.it.: 24.0 thresh= 3.970E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.166E-11 iter # 24 total cpu time : 38521.4 secs av.it.: 20.2 thresh= 7.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.091E-12 iter # 25 total cpu time : 38634.6 secs av.it.: 18.9 thresh= 2.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.492E-12 iter # 26 total cpu time : 38752.4 secs av.it.: 19.7 thresh= 1.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-13 iter # 27 total cpu time : 38907.5 secs av.it.: 25.7 thresh= 5.590E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.280E-12 iter # 28 total cpu time : 39028.9 secs av.it.: 21.1 thresh= 2.506E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.838E-13 iter # 29 total cpu time : 39156.6 secs av.it.: 21.7 thresh= 9.919E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.417E-13 iter # 30 total cpu time : 39273.8 secs av.it.: 19.7 thresh= 8.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.952E-14 iter # 31 total cpu time : 39419.8 secs av.it.: 25.2 thresh= 3.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.877E-12 iter # 32 total cpu time : 39533.5 secs av.it.: 18.8 thresh= 2.622E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-12 iter # 33 total cpu time : 39653.7 secs av.it.: 20.0 thresh= 1.011E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.538E-13 iter # 34 total cpu time : 39778.9 secs av.it.: 19.9 thresh= 5.948E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.919E-14 iter # 35 total cpu time : 39901.3 secs av.it.: 21.0 thresh= 2.630E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.415E-14 iter # 36 total cpu time : 40035.2 secs av.it.: 23.1 thresh= 1.190E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.733E-14 iter # 37 total cpu time : 40148.6 secs av.it.: 19.0 thresh= 2.595E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.455E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 40259.5 secs av.it.: 15.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.156E-04 iter # 2 total cpu time : 40416.7 secs av.it.: 27.4 thresh= 3.026E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.692E+00 iter # 3 total cpu time : 40568.5 secs av.it.: 24.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.131E-03 iter # 4 total cpu time : 40694.3 secs av.it.: 21.6 thresh= 9.017E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.829E-03 iter # 5 total cpu time : 40817.7 secs av.it.: 20.7 thresh= 8.848E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-03 iter # 6 total cpu time : 40943.3 secs av.it.: 21.1 thresh= 3.865E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.098E-04 iter # 7 total cpu time : 41065.5 secs av.it.: 20.6 thresh= 1.048E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.514E-05 iter # 8 total cpu time : 41183.3 secs av.it.: 19.7 thresh= 5.014E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-05 iter # 9 total cpu time : 41288.8 secs av.it.: 17.4 thresh= 4.654E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.078E-07 iter # 10 total cpu time : 41422.5 secs av.it.: 21.3 thresh= 5.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-08 iter # 11 total cpu time : 41560.8 secs av.it.: 24.1 thresh= 1.404E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-07 iter # 12 total cpu time : 41684.8 secs av.it.: 21.3 thresh= 3.270E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.424E-09 iter # 13 total cpu time : 41822.4 secs av.it.: 23.8 thresh= 8.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.759E-08 iter # 14 total cpu time : 41951.4 secs av.it.: 22.1 thresh= 2.400E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-07 iter # 15 total cpu time : 42081.6 secs av.it.: 22.3 thresh= 6.964E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.643E-06 iter # 16 total cpu time : 42197.6 secs av.it.: 18.2 thresh= 2.375E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.310E-09 iter # 17 total cpu time : 42340.6 secs av.it.: 24.9 thresh= 9.649E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-07 iter # 18 total cpu time : 42464.7 secs av.it.: 21.2 thresh= 4.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.684E-08 iter # 19 total cpu time : 42594.9 secs av.it.: 22.2 thresh= 2.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.070E-07 iter # 20 total cpu time : 42704.9 secs av.it.: 18.3 thresh= 3.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.921E-09 iter # 21 total cpu time : 42830.6 secs av.it.: 21.4 thresh= 7.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.989E-10 iter # 22 total cpu time : 42973.6 secs av.it.: 23.5 thresh= 2.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.007E-10 iter # 23 total cpu time : 43114.4 secs av.it.: 24.4 thresh= 2.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-08 iter # 24 total cpu time : 43227.3 secs av.it.: 18.8 thresh= 1.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.365E-10 iter # 25 total cpu time : 43375.5 secs av.it.: 25.6 thresh= 2.316E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.230E-08 iter # 26 total cpu time : 43482.5 secs av.it.: 17.7 thresh= 2.689E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.266E-09 iter # 27 total cpu time : 43626.1 secs av.it.: 24.1 thresh= 4.760E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-08 iter # 28 total cpu time : 43754.3 secs av.it.: 21.7 thresh= 1.017E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-09 iter # 29 total cpu time : 43889.7 secs av.it.: 23.0 thresh= 3.436E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-08 iter # 30 total cpu time : 44012.8 secs av.it.: 20.9 thresh= 1.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.303E-09 iter # 31 total cpu time : 44145.0 secs av.it.: 21.6 thresh= 9.645E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-10 iter # 32 total cpu time : 44282.9 secs av.it.: 23.4 thresh= 1.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.732E-10 iter # 33 total cpu time : 44410.6 secs av.it.: 21.8 thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-10 iter # 34 total cpu time : 44567.6 secs av.it.: 27.5 thresh= 1.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-07 iter # 35 total cpu time : 44675.0 secs av.it.: 17.8 thresh= 3.718E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.404E-09 iter # 36 total cpu time : 44806.4 secs av.it.: 21.1 thresh= 3.747E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.062E-10 iter # 37 total cpu time : 44942.3 secs av.it.: 23.0 thresh= 2.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.827E-09 iter # 38 total cpu time : 45066.9 secs av.it.: 21.1 thresh= 4.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-11 iter # 39 total cpu time : 45210.1 secs av.it.: 24.6 thresh= 4.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.788E-10 iter # 40 total cpu time : 45334.3 secs av.it.: 21.1 thresh= 1.337E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.963E-11 iter # 41 total cpu time : 45461.6 secs av.it.: 20.5 thresh= 7.722E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-11 iter # 42 total cpu time : 45602.8 secs av.it.: 24.8 thresh= 3.394E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.991E-10 iter # 43 total cpu time : 45718.9 secs av.it.: 19.6 thresh= 1.729E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.764E-11 iter # 44 total cpu time : 45859.8 secs av.it.: 24.2 thresh= 6.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.631E-10 iter # 45 total cpu time : 45983.9 secs av.it.: 21.0 thresh= 1.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.565E-10 iter # 46 total cpu time : 46107.2 secs av.it.: 20.8 thresh= 2.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-10 iter # 47 total cpu time : 46229.2 secs av.it.: 19.8 thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.873E-11 iter # 48 total cpu time : 46357.6 secs av.it.: 21.8 thresh= 6.223E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.452E-11 iter # 49 total cpu time : 46505.4 secs av.it.: 25.7 thresh= 5.876E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.245E-09 iter # 50 total cpu time : 46624.7 secs av.it.: 20.0 thresh= 4.739E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.574E-10 iter # 51 total cpu time : 46756.1 secs av.it.: 22.3 thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.717E-10 iter # 52 total cpu time : 46874.4 secs av.it.: 18.7 thresh= 2.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-11 iter # 53 total cpu time : 47012.2 secs av.it.: 24.1 thresh= 3.707E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.427E-11 iter # 54 total cpu time : 47149.6 secs av.it.: 23.7 thresh= 4.926E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.259E-11 iter # 55 total cpu time : 47285.4 secs av.it.: 23.2 thresh= 8.520E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.968E-10 iter # 56 total cpu time : 47398.4 secs av.it.: 18.7 thresh= 2.640E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.420E-11 iter # 57 total cpu time : 47533.8 secs av.it.: 23.1 thresh= 5.848E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.523E-10 iter # 58 total cpu time : 47648.5 secs av.it.: 19.2 thresh= 1.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.573E-11 iter # 59 total cpu time : 47795.3 secs av.it.: 24.3 thresh= 6.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.798E-10 iter # 60 total cpu time : 47921.4 secs av.it.: 21.9 thresh= 1.341E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.266E-11 iter # 61 total cpu time : 48057.9 secs av.it.: 23.2 thresh= 8.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-09 iter # 62 total cpu time : 48177.6 secs av.it.: 20.1 thresh= 3.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-09 iter # 63 total cpu time : 48304.7 secs av.it.: 21.3 thresh= 3.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.337E-09 iter # 64 total cpu time : 48424.3 secs av.it.: 19.0 thresh= 5.776E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.834E-11 iter # 65 total cpu time : 48567.0 secs av.it.: 24.9 thresh= 6.952E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.237E-10 iter # 66 total cpu time : 48703.3 secs av.it.: 23.3 thresh= 2.288E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.558E-09 iter # 67 total cpu time : 48820.3 secs av.it.: 19.7 thresh= 5.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E-10 iter # 68 total cpu time : 48963.4 secs av.it.: 24.4 thresh= 1.105E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.999E-09 iter # 69 total cpu time : 49076.2 secs av.it.: 18.4 thresh= 6.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.861E-10 iter # 70 total cpu time : 49206.1 secs av.it.: 22.3 thresh= 1.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-10 iter # 71 total cpu time : 49350.9 secs av.it.: 23.8 thresh= 1.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.067E-10 iter # 72 total cpu time : 49477.3 secs av.it.: 21.4 thresh= 2.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.284E-09 iter # 73 total cpu time : 49592.4 secs av.it.: 19.3 thresh= 4.779E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-10 iter # 74 total cpu time : 49732.9 secs av.it.: 24.2 thresh= 1.500E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.113E-09 iter # 75 total cpu time : 49850.7 secs av.it.: 19.9 thresh= 6.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-09 iter # 76 total cpu time : 49988.8 secs av.it.: 22.7 thresh= 3.454E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.922E-10 iter # 77 total cpu time : 50125.4 secs av.it.: 23.6 thresh= 2.815E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.210E-08 iter # 78 total cpu time : 50251.6 secs av.it.: 21.4 thresh= 1.100E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.612E-08 iter # 79 total cpu time : 50363.6 secs av.it.: 18.6 thresh= 2.759E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.359E-10 iter # 80 total cpu time : 50501.1 secs av.it.: 23.7 thresh= 2.891E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.917E-09 iter # 81 total cpu time : 50630.1 secs av.it.: 22.0 thresh= 4.378E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.025E-09 iter # 82 total cpu time : 50780.8 secs av.it.: 24.9 thresh= 4.500E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.855E-08 iter # 83 total cpu time : 50905.1 secs av.it.: 21.0 thresh= 1.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-07 iter # 84 total cpu time : 51015.1 secs av.it.: 18.3 thresh= 4.445E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-08 iter # 85 total cpu time : 51140.5 secs av.it.: 21.2 thresh= 1.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.467E-09 iter # 86 total cpu time : 51272.6 secs av.it.: 22.7 thresh= 7.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.504E-09 iter # 87 total cpu time : 51411.1 secs av.it.: 23.9 thresh= 5.919E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.675E-08 iter # 88 total cpu time : 51536.1 secs av.it.: 21.4 thresh= 1.636E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.768E-08 iter # 89 total cpu time : 51653.0 secs av.it.: 19.7 thresh= 1.941E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.163E-09 iter # 90 total cpu time : 51804.4 secs av.it.: 25.0 thresh= 4.651E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.949E-08 iter # 91 total cpu time : 51929.7 secs av.it.: 21.5 thresh= 1.987E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.546E-08 iter # 92 total cpu time : 52053.8 secs av.it.: 21.3 thresh= 1.883E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.506E-09 iter # 93 total cpu time : 52191.7 secs av.it.: 23.8 thresh= 5.006E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-08 iter # 94 total cpu time : 52321.7 secs av.it.: 21.9 thresh= 1.620E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-07 iter # 95 total cpu time : 52437.8 secs av.it.: 19.0 thresh= 3.990E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.918E-09 iter # 96 total cpu time : 52576.2 secs av.it.: 23.2 thresh= 7.693E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-08 iter # 97 total cpu time : 52707.7 secs av.it.: 22.5 thresh= 1.021E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.124E-08 iter # 98 total cpu time : 52838.0 secs av.it.: 22.3 thresh= 1.768E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.823E-08 iter # 99 total cpu time : 52984.1 secs av.it.: 25.1 thresh= 1.680E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-06 iter # 100 total cpu time : 53101.6 secs av.it.: 19.5 thresh= 1.348E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-06 End of self-consistent calculation No convergence has been achieved PHONON : 14h 2m CPU 14h45m WALL INITIALIZATION: phq_setup : 0.10s CPU 0.13s WALL ( 4 calls) phq_init : 91.61s CPU 94.89s WALL ( 4 calls) phq_init : 91.61s CPU 94.89s WALL ( 4 calls) set_drhoc : 0.13s CPU 0.13s WALL ( 12 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.21s CPU 0.22s WALL ( 4 calls) newd : 0.02s CPU 0.02s WALL ( 4 calls) dvanqq : 0.16s CPU 0.17s WALL ( 4 calls) drho : 76.26s CPU 79.24s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 12.01s CPU 12.16s WALL ( 4 calls) phqscf : 49802.39s CPU 52312.68s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.04s WALL ( 3 calls) phqscf : 49802.39s CPU 52312.68s WALL ( 5 calls) solve_linter : 49784.23s CPU 52293.86s WALL ( 21 calls) drhodv : 18.13s CPU 18.60s WALL ( 20 calls) dynmat0 : 12.01s CPU 12.16s WALL ( 4 calls) dynmat_us : 11.88s CPU 12.01s WALL ( 4 calls) d2ionq : 0.00s CPU 0.00s WALL ( 4 calls) dynmatcc : 0.11s CPU 0.11s WALL ( 4 calls) dynmat_us : 11.88s CPU 12.01s WALL ( 4 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 4 calls) phqscf : 49802.39s CPU 52312.69s WALL ( 6 calls) solve_linter : 49784.23s CPU 52293.86s WALL ( 21 calls) solve_linter : 49784.23s CPU 52293.86s WALL ( 21 calls) dvqpsi_us : 118.24s CPU 123.46s WALL ( 25617 calls) ortho : 395.68s CPU 413.41s WALL ( 877274 calls) cgsolve : 45386.16s CPU 47529.17s WALL ( 877274 calls) incdrhoscf : 1954.14s CPU 2121.34s WALL ( 877274 calls) addusddens : 5.43s CPU 5.69s WALL ( 640 calls) vpsifft : 1494.58s CPU 1607.79s WALL ( 851657 calls) dv_of_drho : 1.36s CPU 1.46s WALL ( 683 calls) mix_pot : 0.95s CPU 1.82s WALL ( 613 calls) ef_shift : 0.04s CPU 0.11s WALL ( 25 calls) localdos : 0.76s CPU 0.80s WALL ( 3 calls) psymdvscf : 13.07s CPU 13.58s WALL ( 613 calls) newdq : 5.42s CPU 5.50s WALL ( 613 calls) adddvscf : 125.90s CPU 133.62s WALL ( 851657 calls) drhodvus : 0.01s CPU 0.03s WALL ( 20 calls) dvqpsi_us : 118.24s CPU 123.46s WALL ( 25617 calls) dvqpsi_us_on : 37.64s CPU 38.50s WALL ( 25617 calls) cgsolve : 45386.16s CPU 47529.17s WALL ( 877274 calls) ch_psi : 43168.45s CPU 45208.57s WALL (38559452 calls) ch_psi : 43168.45s CPU 45208.57s WALL (38559452 calls) h_psi : 37130.86s CPU 38902.74s WALL (38732854 calls) last : 5474.86s CPU 5721.28s WALL (38559452 calls) h_psi : 37130.86s CPU 38902.74s WALL (38732854 calls) add_vuspsi : 596.30s CPU 629.48s WALL (38732854 calls) incdrhoscf : 1954.14s CPU 2121.34s WALL ( 877274 calls) addusdbec : 217.30s CPU 227.06s WALL ( 915947 calls) drhodvus : 0.01s CPU 0.03s WALL ( 20 calls) General routines calbec : 6991.05s CPU 7318.34s WALL (79239304 calls) fft : 5.29s CPU 5.54s WALL ( 10355 calls) ffts : 3.68s CPU 3.92s WALL ( 32055 calls) fftw : 33494.84s CPU 35198.27s WALL (******** calls) davcio : 146.59s CPU 194.74s WALL ( 4370641 calls) write_rec : 0.62s CPU 4.88s WALL ( 633 calls) PHONON : 14h 2m CPU 14h45m WALL This run was terminated on: 13: 2: 3 6Dec2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=