Program PHONON v.5.3.0 (svn rev. 11974) starts on 10Nov2017 at 23:55:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 192 processors R & G space division: proc/nbgrp/npool/nimage = 192 Reading data from directory: ./tmp/PH.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 5 1 943 327 41 Max 13 6 2 969 356 60 Sum 2121 1069 293 184403 65281 9845 Generating pointlists ... new r_m : 0.2205 (alat units) 2.3260 (a.u.) for type 1 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 2 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 3 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 4 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 5 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 6 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 7 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 8 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 9 new r_m : 0.1794 (alat units) 1.8928 (a.u.) for type 10 Check: negative/imaginary core charge= -0.000094 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 10.5490 a.u. unit-cell volume = 2940.3673 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 10 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-08 beta = 0.2000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 10.54902 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 2.5048 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 0.3992 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Na1 22.9898 tau( 1) = ( 0.00000 0.25000 0.44242 ) 2 Na1 22.9898 tau( 2) = ( 0.50000 0.75000 0.44242 ) 3 Na1 22.9898 tau( 3) = ( 0.00000 0.75000 0.80996 ) 4 Na1 22.9898 tau( 4) = ( 0.50000 0.25000 0.80996 ) 5 Na1 22.9898 tau( 5) = ( 0.00000 0.25000 1.69479 ) 6 Na1 22.9898 tau( 6) = ( 0.50000 0.75000 1.69479 ) 7 Na1 22.9898 tau( 7) = ( 0.00000 0.75000 2.06234 ) 8 Na1 22.9898 tau( 8) = ( 0.50000 0.25000 2.06234 ) 9 As1 74.9216 tau( 9) = ( 0.00000 0.25000 0.99897 ) 10 As1 74.9216 tau( 10) = ( 0.50000 0.75000 0.99897 ) 11 As1 74.9216 tau( 11) = ( 0.00000 0.75000 0.25341 ) 12 As1 74.9216 tau( 12) = ( 0.50000 0.25000 0.25341 ) 13 As1 74.9216 tau( 13) = ( 0.00000 0.25000 2.25135 ) 14 As1 74.9216 tau( 14) = ( 0.50000 0.75000 2.25135 ) 15 As1 74.9216 tau( 15) = ( 0.00000 0.75000 1.50578 ) 16 As1 74.9216 tau( 16) = ( 0.50000 0.25000 1.50578 ) 17 Fe1 55.8450 tau( 17) = ( 0.25000 0.00000 0.00000 ) 18 Fe2 55.8450 tau( 18) = ( 0.75000 0.50000 0.00000 ) 19 Fe3 55.8450 tau( 19) = ( 0.75000 0.00000 0.00000 ) 20 Fe4 55.8450 tau( 20) = ( 0.25000 0.50000 0.00000 ) 21 Fe5 55.8450 tau( 21) = ( 0.25000 0.00000 1.25238 ) 22 Fe6 55.8450 tau( 22) = ( 0.75000 0.50000 1.25238 ) 23 Fe7 55.8450 tau( 23) = ( 0.75000 0.00000 1.25238 ) 24 Fe8 55.8450 tau( 24) = ( 0.25000 0.50000 1.25238 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 5 Sym.Ops. (with q -> -q+G ) G cutoff = 676.5122 ( 963 G-vectors) FFT grid: ( 54, 54,135) G cutoff = 338.2561 ( 342 G-vectors) smooth grid: ( 40, 40, 96) number of k points= 36 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( 0.0000000 0.0000000 -0.1996202), wk = 0.0200000 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 4) = ( 0.0000000 0.2000000 -0.1996202), wk = 0.0400000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.4000000 -0.1996202), wk = 0.0400000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 -0.1996202), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 -0.1996202), wk = 0.0800000 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0800000 k( 12) = ( 0.4000000 0.4000000 -0.1996202), wk = 0.0800000 k( 13) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.0000000 0.1996202), wk = 0.0400000 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.4000000 0.0000000 0.1996202), wk = 0.0400000 k( 17) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0800000 k( 18) = ( 0.4000000 0.2000000 0.1996202), wk = 0.0800000 k( 19) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.0000000 0.0000000 -0.1996202), wk = 0.0200000 k( 21) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.1996202), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.1996202), wk = 0.0400000 k( 25) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 26) = ( 0.2000000 0.2000000 -0.1996202), wk = 0.0800000 k( 27) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 28) = ( 0.2000000 0.4000000 -0.1996202), wk = 0.0800000 k( 29) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0800000 k( 30) = ( 0.4000000 0.4000000 -0.1996202), wk = 0.0800000 k( 31) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0400000 k( 32) = ( 0.2000000 0.0000000 0.1996202), wk = 0.0400000 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0400000 k( 34) = ( 0.4000000 0.0000000 0.1996202), wk = 0.0400000 k( 35) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0800000 k( 36) = ( 0.4000000 0.2000000 0.1996202), wk = 0.0800000 PseudoPot. # 1 for Na read from file: ./Na.pbe-spn-kjpaw_psl.0.2.UPF MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: ./As.pbe-n-kjpaw_psl.0.2.UPF MD5 check sum: 92d01df2a4d18767ffee083d23ecaa3e Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 4 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 5 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 6 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 7 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 8 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. # 9 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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 PseudoPot. #10 for Fe read from file: ./Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 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, D_2 (222) point group: Atomic displacements: There are 72 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 Representation 10 1 modes -A To be done Representation 11 1 modes -A To be done Representation 12 1 modes -A To be done Representation 13 1 modes -B_1 To be done Representation 14 1 modes -B_1 To be done Representation 15 1 modes -B_1 To be done Representation 16 1 modes -B_1 To be done Representation 17 1 modes -B_1 To be done Representation 18 1 modes -B_1 To be done Representation 19 1 modes -B_1 To be done Representation 20 1 modes -B_1 To be done Representation 21 1 modes -B_1 To be done Representation 22 1 modes -B_1 To be done Representation 23 1 modes -B_1 To be done Representation 24 1 modes -B_1 To be done Representation 25 1 modes -B_1 To be done Representation 26 1 modes -B_1 To be done Representation 27 1 modes -B_1 To be done Representation 28 1 modes -B_1 To be done Representation 29 1 modes -B_1 To be done Representation 30 1 modes -B_1 To be done Representation 31 1 modes -B_1 To be done Representation 32 1 modes -B_1 To be done Representation 33 1 modes -B_2 To be done Representation 34 1 modes -B_2 To be done Representation 35 1 modes -B_2 To be done Representation 36 1 modes -B_2 To be done Representation 37 1 modes -B_2 To be done Representation 38 1 modes -B_2 To be done Representation 39 1 modes -B_2 To be done Representation 40 1 modes -B_2 To be done Representation 41 1 modes -B_2 To be done Representation 42 1 modes -B_2 To be done Representation 43 1 modes -B_2 To be done Representation 44 1 modes -B_2 To be done Representation 45 1 modes -B_2 To be done Representation 46 1 modes -B_2 To be done Representation 47 1 modes -B_2 To be done Representation 48 1 modes -B_2 To be done Representation 49 1 modes -B_2 To be done Representation 50 1 modes -B_2 To be done Representation 51 1 modes -B_2 To be done Representation 52 1 modes -B_2 To be done Representation 53 1 modes -B_3 To be done Representation 54 1 modes -B_3 To be done Representation 55 1 modes -B_3 To be done Representation 56 1 modes -B_3 To be done Representation 57 1 modes -B_3 To be done Representation 58 1 modes -B_3 To be done Representation 59 1 modes -B_3 To be done Representation 60 1 modes -B_3 To be done Representation 61 1 modes -B_3 To be done Representation 62 1 modes -B_3 To be done Representation 63 1 modes -B_3 To be done Representation 64 1 modes -B_3 To be done Representation 65 1 modes -B_3 To be done Representation 66 1 modes -B_3 To be done Representation 67 1 modes -B_3 To be done Representation 68 1 modes -B_3 To be done Representation 69 1 modes -B_3 To be done Representation 70 1 modes -B_3 To be done Representation 71 1 modes -B_3 To be done Representation 72 1 modes -B_3 To be done Alpha used in Ewald sum = 2.0000 PHONON : 3m26.76s CPU 3m39.10s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.2390E-03 9.9262E-24 iter # 1 total cpu time : 301.8 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.393E-07 Pert. # 1: Fermi energy shift (Ry) = -4.7188E-03 -3.6189E-25 iter # 2 total cpu time : 453.1 secs av.it.: 40.3 thresh= 7.344E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.464E-06 Pert. # 1: Fermi energy shift (Ry) = -3.1277E-03 6.7208E-25 iter # 3 total cpu time : 580.0 secs av.it.: 33.6 thresh= 2.338E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.226E-07 Pert. # 1: Fermi energy shift (Ry) = -9.4739E-04 1.6802E-25 iter # 4 total cpu time : 699.2 secs av.it.: 31.2 thresh= 3.502E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.423E-08 Pert. # 1: Fermi energy shift (Ry) = 3.5874E-03 1.2117E-26 iter # 5 total cpu time : 821.7 secs av.it.: 32.1 thresh= 2.725E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.083E-08 Pert. # 1: Fermi energy shift (Ry) = 1.9440E-03 3.8774E-26 iter # 6 total cpu time : 949.4 secs av.it.: 33.9 thresh= 1.040E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.033E-09 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.8379E-02 -9.9262E-24 iter # 1 total cpu time : 1034.6 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.761E-06 Pert. # 1: Fermi energy shift (Ry) = -4.8142E-02 1.6544E-24 iter # 2 total cpu time : 1178.8 secs av.it.: 38.8 thresh= 2.182E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.063E-04 Pert. # 1: Fermi energy shift (Ry) = -4.0239E-02 1.2408E-24 iter # 3 total cpu time : 1286.8 secs av.it.: 28.0 thresh= 1.031E-03 alpha_mix = 0.200 |ddv_scf|^2 = 7.342E-07 Pert. # 1: Fermi energy shift (Ry) = 3.5249E-04 -7.7548E-26 iter # 4 total cpu time : 1423.2 secs av.it.: 36.3 thresh= 8.568E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.186E-07 Pert. # 1: Fermi energy shift (Ry) = 3.4965E-02 1.5510E-25 iter # 5 total cpu time : 1555.9 secs av.it.: 35.4 thresh= 6.470E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.379E-08 Pert. # 1: Fermi energy shift (Ry) = -1.4712E-02 -1.0340E-25 iter # 6 total cpu time : 1699.7 secs av.it.: 38.4 thresh= 2.319E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.387E-08 Pert. # 1: Fermi energy shift (Ry) = -2.0706E-02 -1.9387E-26 iter # 7 total cpu time : 1840.9 secs av.it.: 37.6 thresh= 2.094E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.094E-08 Pert. # 1: Fermi energy shift (Ry) = 1.3865E-02 -1.9387E-26 iter # 8 total cpu time : 1978.8 secs av.it.: 36.4 thresh= 1.759E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.618E-09 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.7647E-02 0.0000E+00 iter # 1 total cpu time : 2051.8 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.642E-07 Pert. # 1: Fermi energy shift (Ry) = -3.6367E-02 0.0000E+00 iter # 2 total cpu time : 2201.9 secs av.it.: 40.3 thresh= 9.296E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.424E-05 Pert. # 1: Fermi energy shift (Ry) = -1.9818E-02 0.0000E+00 iter # 3 total cpu time : 2321.6 secs av.it.: 31.4 thresh= 3.774E-04 alpha_mix = 0.200 |ddv_scf|^2 = 4.526E-07 Pert. # 1: Fermi energy shift (Ry) = -9.5333E-03 0.0000E+00 iter # 4 total cpu time : 2448.4 secs av.it.: 33.8 thresh= 6.727E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.956E-08 Pert. # 1: Fermi energy shift (Ry) = 1.2088E-02 0.0000E+00 iter # 5 total cpu time : 2573.6 secs av.it.: 32.9 thresh= 2.821E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.670E-08 Pert. # 1: Fermi energy shift (Ry) = 3.7921E-03 0.0000E+00 iter # 6 total cpu time : 2703.9 secs av.it.: 34.4 thresh= 1.292E-05 alpha_mix = 0.200 |ddv_scf|^2 = 6.583E-09 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.2032E-03 -8.2718E-25 iter # 1 total cpu time : 2777.0 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.226E-07 Pert. # 1: Fermi energy shift (Ry) = 6.9609E-03 3.1019E-25 iter # 2 total cpu time : 2928.2 secs av.it.: 40.5 thresh= 7.229E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.113E-06 Pert. # 1: Fermi energy shift (Ry) = 2.9528E-03 1.9387E-26 iter # 3 total cpu time : 3055.1 secs av.it.: 33.9 thresh= 2.261E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.373E-07 Pert. # 1: Fermi energy shift (Ry) = 1.5335E-03 -1.0340E-25 iter # 4 total cpu time : 3174.1 secs av.it.: 31.2 thresh= 3.706E-05 alpha_mix = 0.200 |ddv_scf|^2 = 6.662E-08 Pert. # 1: Fermi energy shift (Ry) = -4.1790E-03 -5.1699E-26 iter # 5 total cpu time : 3298.5 secs av.it.: 33.2 thresh= 2.581E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.223E-08 Pert. # 1: Fermi energy shift (Ry) = -2.3749E-03 -1.2925E-26 iter # 6 total cpu time : 3429.2 secs av.it.: 34.5 thresh= 1.106E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.280E-10 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.3163E-01 1.6544E-24 iter # 1 total cpu time : 3507.4 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.618E-06 Pert. # 1: Fermi energy shift (Ry) = 1.4770E-01 3.1019E-25 iter # 2 total cpu time : 3646.0 secs av.it.: 37.2 thresh= 2.936E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.236E-04 Pert. # 1: Fermi energy shift (Ry) = 1.1258E-01 -1.2408E-24 iter # 3 total cpu time : 3751.0 secs av.it.: 26.9 thresh= 1.495E-03 alpha_mix = 0.200 |ddv_scf|^2 = 2.154E-07 Pert. # 1: Fermi energy shift (Ry) = 9.8962E-04 3.8774E-26 iter # 4 total cpu time : 3899.1 secs av.it.: 40.0 thresh= 4.641E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.065E-07 Pert. # 1: Fermi energy shift (Ry) = -2.2026E-02 1.2925E-26 iter # 5 total cpu time : 4028.3 secs av.it.: 34.1 thresh= 4.545E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.124E-08 Pert. # 1: Fermi energy shift (Ry) = 3.9756E-03 8.0779E-27 iter # 6 total cpu time : 4163.7 secs av.it.: 35.9 thresh= 1.060E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.831E-09 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.5817E-01 -1.8095E-25 iter # 1 total cpu time : 4240.2 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.133E-05 Pert. # 1: Fermi energy shift (Ry) = 2.0831E-01 -7.7548E-26 iter # 2 total cpu time : 4376.8 secs av.it.: 36.1 thresh= 3.366E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.972E-04 Pert. # 1: Fermi energy shift (Ry) = 1.2871E-01 -2.5849E-25 iter # 3 total cpu time : 4477.6 secs av.it.: 26.1 thresh= 1.724E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.437E-07 Pert. # 1: Fermi energy shift (Ry) = -2.8977E-02 3.8774E-26 iter # 4 total cpu time : 4625.4 secs av.it.: 39.4 thresh= 3.790E-05 alpha_mix = 0.200 |ddv_scf|^2 = 6.624E-08 Pert. # 1: Fermi energy shift (Ry) = -1.9046E-02 2.5244E-28 iter # 5 total cpu time : 4755.4 secs av.it.: 34.6 thresh= 2.574E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.734E-08 Pert. # 1: Fermi energy shift (Ry) = 4.3048E-03 2.5849E-26 iter # 6 total cpu time : 4888.3 secs av.it.: 35.1 thresh= 1.317E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.553E-09 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.5625E-01 2.5849E-26 iter # 1 total cpu time : 4977.5 secs av.it.: 14.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.561E-05 Pert. # 1: Fermi energy shift (Ry) = 1.5523E-01 -8.2718E-25 iter # 2 total cpu time : 5112.0 secs av.it.: 36.0 thresh= 6.754E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.084E-03 Pert. # 1: Fermi energy shift (Ry) = 1.3004E-01 8.2718E-25 iter # 3 total cpu time : 5215.7 secs av.it.: 26.2 thresh= 3.292E-03 alpha_mix = 0.200 |ddv_scf|^2 = 4.066E-06 Pert. # 1: Fermi energy shift (Ry) = -7.4940E-02 -1.2925E-26 iter # 4 total cpu time : 5343.2 secs av.it.: 33.8 thresh= 2.016E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.734E-07 Pert. # 1: Fermi energy shift (Ry) = -3.9242E-02 -3.2312E-26 iter # 5 total cpu time : 5474.5 secs av.it.: 34.9 thresh= 5.229E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.897E-08 Pert. # 1: Fermi energy shift (Ry) = 2.0754E-03 -9.6935E-27 iter # 6 total cpu time : 5616.9 secs av.it.: 38.0 thresh= 2.213E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.052E-08 Pert. # 1: Fermi energy shift (Ry) = 1.6921E-02 -6.4623E-27 iter # 7 total cpu time : 5761.6 secs av.it.: 38.9 thresh= 1.747E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.195E-08 Pert. # 1: Fermi energy shift (Ry) = 5.8289E-03 4.0390E-27 iter # 8 total cpu time : 5901.0 secs av.it.: 37.1 thresh= 1.482E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.674E-08 Pert. # 1: Fermi energy shift (Ry) = -3.7015E-03 1.6156E-26 iter # 9 total cpu time : 6044.4 secs av.it.: 38.4 thresh= 1.294E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.065E-09 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.3089E-01 1.9852E-23 iter # 1 total cpu time : 6134.9 secs av.it.: 14.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.739E-05 Pert. # 1: Fermi energy shift (Ry) = 1.7609E-01 8.2718E-25 iter # 2 total cpu time : 6272.3 secs av.it.: 36.9 thresh= 5.233E-04 alpha_mix = 0.200 |ddv_scf|^2 = 6.482E-04 Pert. # 1: Fermi energy shift (Ry) = 9.5943E-02 1.2408E-24 iter # 3 total cpu time : 6375.9 secs av.it.: 26.8 thresh= 2.546E-03 alpha_mix = 0.200 |ddv_scf|^2 = 2.547E-06 Pert. # 1: Fermi energy shift (Ry) = -4.0673E-02 4.8468E-27 iter # 4 total cpu time : 6508.8 secs av.it.: 35.2 thresh= 1.596E-04 alpha_mix = 0.200 |ddv_scf|^2 = 5.983E-07 Pert. # 1: Fermi energy shift (Ry) = -4.5899E-02 7.7548E-26 iter # 5 total cpu time : 6635.3 secs av.it.: 33.6 thresh= 7.735E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.287E-08 Pert. # 1: Fermi energy shift (Ry) = 1.0637E-02 -7.7548E-26 iter # 6 total cpu time : 6782.3 secs av.it.: 39.0 thresh= 1.813E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.162E-08 Pert. # 1: Fermi energy shift (Ry) = 1.2190E-02 1.2117E-27 iter # 7 total cpu time : 6924.9 secs av.it.: 38.5 thresh= 2.040E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.022E-08 Pert. # 1: Fermi energy shift (Ry) = -2.8322E-03 -1.9387E-26 iter # 8 total cpu time : 7071.6 secs av.it.: 39.1 thresh= 1.422E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.213E-08 Pert. # 1: Fermi energy shift (Ry) = -3.5814E-03 -4.0390E-27 iter # 9 total cpu time : 7207.1 secs av.it.: 36.3 thresh= 1.488E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.267E-09 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.2046E-01 -3.9705E-23 iter # 1 total cpu time : 7296.5 secs av.it.: 14.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.326E-05 Pert. # 1: Fermi energy shift (Ry) = -1.6195E-01 -1.2408E-24 iter # 2 total cpu time : 7435.2 secs av.it.: 37.1 thresh= 4.823E-04 alpha_mix = 0.200 |ddv_scf|^2 = 5.494E-04 Pert. # 1: Fermi energy shift (Ry) = -8.8233E-02 -4.9631E-24 iter # 3 total cpu time : 7538.1 secs av.it.: 26.8 thresh= 2.344E-03 alpha_mix = 0.200 |ddv_scf|^2 = 2.215E-06 Pert. # 1: Fermi energy shift (Ry) = 3.2496E-02 -6.4623E-26 iter # 4 total cpu time : 7671.9 secs av.it.: 35.4 thresh= 1.488E-04 alpha_mix = 0.200 |ddv_scf|^2 = 6.251E-07 Pert. # 1: Fermi energy shift (Ry) = 4.4517E-02 -3.8774E-26 iter # 5 total cpu time : 7797.9 secs av.it.: 33.6 thresh= 7.907E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.317E-08 Pert. # 1: Fermi energy shift (Ry) = -1.2783E-02 1.0340E-25 iter # 6 total cpu time : 7944.0 secs av.it.: 38.9 thresh= 1.821E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.367E-08 Pert. # 1: Fermi energy shift (Ry) = -1.0908E-02 -1.2925E-26 iter # 7 total cpu time : 8085.1 secs av.it.: 37.8 thresh= 2.090E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.375E-08 Pert. # 1: Fermi energy shift (Ry) = -1.9937E-03 1.0340E-25 iter # 8 total cpu time : 8228.4 secs av.it.: 38.2 thresh= 1.173E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.610E-08 Pert. # 1: Fermi energy shift (Ry) = 3.1025E-03 6.4623E-27 iter # 9 total cpu time : 8367.3 secs av.it.: 37.0 thresh= 1.269E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.619E-09 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 7.9975E-02 -5.7903E-24 iter # 1 total cpu time : 8442.0 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.504E-06 Pert. # 1: Fermi energy shift (Ry) = -8.9668E-02 -8.2718E-25 iter # 2 total cpu time : 8586.9 secs av.it.: 38.7 thresh= 1.872E-04 alpha_mix = 0.200 |ddv_scf|^2 = 8.559E-05 Pert. # 1: Fermi energy shift (Ry) = -6.7940E-02 -2.9081E-26 iter # 3 total cpu time : 8694.6 secs av.it.: 28.3 thresh= 9.251E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.571E-07 Pert. # 1: Fermi energy shift (Ry) = -2.1209E-02 -3.1019E-25 iter # 4 total cpu time : 8835.1 secs av.it.: 37.4 thresh= 5.976E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.370E-07 Pert. # 1: Fermi energy shift (Ry) = 1.6471E-02 1.6156E-26 iter # 5 total cpu time : 8963.0 secs av.it.: 34.1 thresh= 3.702E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.722E-08 Pert. # 1: Fermi energy shift (Ry) = -1.6733E-03 5.1699E-26 iter # 6 total cpu time : 9098.6 secs av.it.: 35.6 thresh= 1.312E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.450E-09 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.1673E-02 1.1911E-22 iter # 1 total cpu time : 9180.4 secs av.it.: 12.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.383E-07 Pert. # 1: Fermi energy shift (Ry) = 1.5742E-02 -3.6189E-25 iter # 2 total cpu time : 9326.4 secs av.it.: 39.4 thresh= 7.989E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.639E-06 Pert. # 1: Fermi energy shift (Ry) = 6.9494E-03 -1.7771E-26 iter # 3 total cpu time : 9443.5 secs av.it.: 30.5 thresh= 2.764E-04 alpha_mix = 0.200 |ddv_scf|^2 = 5.015E-07 Pert. # 1: Fermi energy shift (Ry) = 4.2354E-04 -5.6869E-25 iter # 4 total cpu time : 9568.5 secs av.it.: 33.2 thresh= 7.081E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.302E-07 Pert. # 1: Fermi energy shift (Ry) = -1.5712E-02 -6.2039E-25 iter # 5 total cpu time : 9701.1 secs av.it.: 35.3 thresh= 5.746E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.747E-08 Pert. # 1: Fermi energy shift (Ry) = 1.2232E-02 4.5236E-26 iter # 6 total cpu time : 9836.9 secs av.it.: 36.1 thresh= 1.658E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.066E-08 Pert. # 1: Fermi energy shift (Ry) = 1.0513E-03 1.4217E-25 iter # 7 total cpu time : 9976.5 secs av.it.: 37.2 thresh= 1.032E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.768E-09 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.2673E-02 -9.9262E-24 iter # 1 total cpu time : 10059.2 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.169E-07 Pert. # 1: Fermi energy shift (Ry) = -1.2611E-02 -1.0340E-24 iter # 2 total cpu time : 10209.3 secs av.it.: 40.5 thresh= 8.467E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.533E-06 Pert. # 1: Fermi energy shift (Ry) = -1.0210E-02 -2.0680E-25 iter # 3 total cpu time : 10327.5 secs av.it.: 31.0 thresh= 3.088E-04 alpha_mix = 0.200 |ddv_scf|^2 = 5.026E-07 Pert. # 1: Fermi energy shift (Ry) = -4.9303E-04 -1.5510E-25 iter # 4 total cpu time : 10457.8 secs av.it.: 34.7 thresh= 7.090E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.185E-07 Pert. # 1: Fermi energy shift (Ry) = 1.8360E-02 1.5510E-25 iter # 5 total cpu time : 10594.9 secs av.it.: 36.3 thresh= 5.643E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.486E-08 Pert. # 1: Fermi energy shift (Ry) = -3.3512E-03 -1.6156E-26 iter # 6 total cpu time : 10734.6 secs av.it.: 37.1 thresh= 1.867E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.246E-08 Pert. # 1: Fermi energy shift (Ry) = -1.2581E-02 2.0680E-25 iter # 7 total cpu time : 10873.2 secs av.it.: 36.8 thresh= 1.499E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.310E-09 End of self-consistent calculation Convergence has been achieved Representation # 13 mode # 13 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.1176E-22 0.0000E+00 iter # 1 total cpu time : 10954.8 secs av.it.: 11.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.276E-07 Pert. # 1: Fermi energy shift (Ry) = 1.3235E-23 5.7397E-42 iter # 2 total cpu time : 11087.3 secs av.it.: 35.2 thresh= 3.572E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.959E-08 Pert. # 1: Fermi energy shift (Ry) = 3.3087E-24 -1.1479E-41 iter # 3 total cpu time : 11228.3 secs av.it.: 37.6 thresh= 2.227E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.528E-08 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 -1.1479E-41 iter # 4 total cpu time : 11362.3 secs av.it.: 35.6 thresh= 1.878E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.604E-09 End of self-consistent calculation Convergence has been achieved Representation # 14 mode # 14 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.6470E-23 4.5918E-41 iter # 1 total cpu time : 11429.6 secs av.it.: 8.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.674E-08 Pert. # 1: Fermi energy shift (Ry) = 5.2940E-23 3.5873E-43 iter # 2 total cpu time : 11566.5 secs av.it.: 36.2 thresh= 1.294E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.342E-09 End of self-consistent calculation Convergence has been achieved Representation # 15 mode # 15 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.1176E-22 -4.5918E-41 iter # 1 total cpu time : 11637.0 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.282E-07 Pert. # 1: Fermi energy shift (Ry) = -1.0588E-22 -4.5918E-41 iter # 2 total cpu time : 11764.6 secs av.it.: 33.8 thresh= 4.778E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.936E-07 Pert. # 1: Fermi energy shift (Ry) = -1.5882E-22 2.2959E-41 iter # 3 total cpu time : 11879.3 secs av.it.: 29.6 thresh= 5.419E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.510E-09 End of self-consistent calculation Convergence has been achieved Representation # 16 mode # 16 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -4.2352E-22 0.0000E+00 iter # 1 total cpu time : 11965.4 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.020E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 4.5918E-41 iter # 2 total cpu time : 12098.5 secs av.it.: 35.2 thresh= 1.010E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.106E-06 Pert. # 1: Fermi energy shift (Ry) = -2.6470E-23 -5.7397E-42 iter # 3 total cpu time : 12215.2 secs av.it.: 30.5 thresh= 1.052E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.575E-08 Pert. # 1: Fermi energy shift (Ry) = -6.6174E-24 -5.7397E-42 iter # 4 total cpu time : 12356.1 secs av.it.: 37.6 thresh= 1.891E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.048E-09 End of self-consistent calculation Convergence has been achieved Representation # 17 mode # 17 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.2352E-22 7.3468E-40 iter # 1 total cpu time : 12442.3 secs av.it.: 13.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.784E-06 Pert. # 1: Fermi energy shift (Ry) = 1.3235E-23 -2.2959E-41 iter # 2 total cpu time : 12570.5 secs av.it.: 34.0 thresh= 1.336E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.005E-06 Pert. # 1: Fermi energy shift (Ry) = 3.9705E-23 -5.7397E-42 iter # 3 total cpu time : 12683.6 secs av.it.: 29.7 thresh= 1.416E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.666E-08 Pert. # 1: Fermi energy shift (Ry) = -8.2718E-25 8.6096E-42 iter # 4 total cpu time : 12818.4 secs av.it.: 35.8 thresh= 1.915E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.770E-09 End of self-consistent calculation Convergence has been achieved Representation # 18 mode # 18 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.6470E-23 0.0000E+00 iter # 1 total cpu time : 12893.0 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.424E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 13015.7 secs av.it.: 32.1 thresh= 1.557E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.266E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -5.7397E-42 iter # 3 total cpu time : 13126.9 secs av.it.: 28.9 thresh= 1.807E-04 alpha_mix = 0.200 |ddv_scf|^2 = 2.010E-09 End of self-consistent calculation Convergence has been achieved Representation # 19 mode # 19 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 13221.7 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.403E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 13350.3 secs av.it.: 33.7 thresh= 3.746E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 13462.8 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.462E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 13597.5 secs av.it.: 35.8 thresh= 3.823E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.497E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 13737.5 secs av.it.: 37.2 thresh= 2.344E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.037E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 13881.5 secs av.it.: 38.6 thresh= 1.019E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.367E-10 End of self-consistent calculation Convergence has been achieved Representation # 20 mode # 20 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 13977.1 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.402E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 14103.9 secs av.it.: 33.6 thresh= 3.744E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 14218.0 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.365E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 14352.8 secs av.it.: 35.8 thresh= 3.694E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.114E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 14494.5 secs av.it.: 37.3 thresh= 2.261E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.999E-09 End of self-consistent calculation Convergence has been achieved Representation # 21 mode # 21 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 14590.9 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.403E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 14717.5 secs av.it.: 33.6 thresh= 3.746E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 14831.6 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.463E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 14965.4 secs av.it.: 35.7 thresh= 3.825E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.502E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 15105.2 secs av.it.: 37.3 thresh= 2.346E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.038E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 15249.9 secs av.it.: 38.6 thresh= 1.019E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.369E-10 End of self-consistent calculation Convergence has been achieved Representation # 22 mode # 22 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 15344.6 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.402E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 15473.5 secs av.it.: 33.6 thresh= 3.744E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 15586.0 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.364E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 15721.6 secs av.it.: 35.9 thresh= 3.694E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.111E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 15861.8 secs av.it.: 37.3 thresh= 2.261E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.994E-09 End of self-consistent calculation Convergence has been achieved Representation # 23 mode # 23 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 15957.0 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.402E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 16085.2 secs av.it.: 33.6 thresh= 3.744E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 16197.5 secs av.it.: 29.6 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.364E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 16333.4 secs av.it.: 35.9 thresh= 3.693E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.108E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 16473.6 secs av.it.: 37.3 thresh= 2.260E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.987E-09 End of self-consistent calculation Convergence has been achieved Representation # 24 mode # 24 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 16568.9 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.401E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 16697.1 secs av.it.: 33.6 thresh= 3.744E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 16809.8 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.364E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 16945.7 secs av.it.: 35.9 thresh= 3.693E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.109E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 17085.5 secs av.it.: 37.4 thresh= 2.260E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.988E-09 End of self-consistent calculation Convergence has been achieved Representation # 25 mode # 25 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 17180.9 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.403E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 17308.5 secs av.it.: 33.6 thresh= 3.746E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 17420.7 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.462E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 17556.2 secs av.it.: 35.8 thresh= 3.824E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.499E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 17695.4 secs av.it.: 37.2 thresh= 2.345E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.038E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 17840.8 secs av.it.: 38.6 thresh= 1.019E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.367E-10 End of self-consistent calculation Convergence has been achieved Representation # 26 mode # 26 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.2959E-41 iter # 1 total cpu time : 17916.3 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.340E-06 Pert. # 1: Fermi energy shift (Ry) = -6.6174E-24 -5.7397E-42 iter # 2 total cpu time : 18037.8 secs av.it.: 32.2 thresh= 1.530E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.153E-06 Pert. # 1: Fermi energy shift (Ry) = 3.3087E-24 -4.5918E-41 iter # 3 total cpu time : 18150.0 secs av.it.: 29.0 thresh= 1.776E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.996E-09 End of self-consistent calculation Convergence has been achieved Representation # 27 mode # 27 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 18245.8 secs av.it.: 16.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.403E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 18373.1 secs av.it.: 33.6 thresh= 3.746E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.939E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 18486.8 secs av.it.: 29.5 thresh= 4.403E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.462E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 18620.2 secs av.it.: 35.8 thresh= 3.824E-05 alpha_mix = 0.200 |ddv_scf|^2 = 5.499E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 18761.7 secs av.it.: 37.2 thresh= 2.345E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.038E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 18905.5 secs av.it.: 38.6 thresh= 1.019E-05 alpha_mix = 0.200 |ddv_scf|^2 = 9.369E-10 End of self-consistent calculation Convergence has been achieved Representation # 28 mode # 28 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 18993.2 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.471E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 19125.0 secs av.it.: 34.9 thresh= 1.213E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.637E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 19239.5 secs av.it.: 30.3 thresh= 1.280E-04 alpha_mix = 0.200 |ddv_scf|^2 = 3.628E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 19379.8 secs av.it.: 37.1 thresh= 1.905E-05 alpha_mix = 0.200 |ddv_scf|^2 = 8.164E-09 End of self-consistent calculation Convergence has been achieved Representation # 29 mode # 29 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 19463.6 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.018E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 19595.4 secs av.it.: 34.8 thresh= 8.377E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.301E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 19711.7 secs av.it.: 30.4 thresh= 8.545E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.535E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 19849.8 secs av.it.: 36.9 thresh= 1.880E-05 alpha_mix = 0.200 |ddv_scf|^2 = 6.001E-09 End of self-consistent calculation Convergence has been achieved Representation # 30 mode # 30 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 1.8367E-40 iter # 1 total cpu time : 19919.2 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.591E-08 Pert. # 1: Fermi energy shift (Ry) = -5.2940E-23 5.7397E-42 iter # 2 total cpu time : 20053.5 secs av.it.: 35.8 thresh= 2.365E-05 alpha_mix = 0.200 |ddv_scf|^2 = 6.039E-08 Pert. # 1: Fermi energy shift (Ry) = -5.2940E-23 -5.7397E-42 iter # 3 total cpu time : 20171.1 secs av.it.: 30.9 thresh= 2.457E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.654E-09 End of self-consistent calculation Convergence has been achieved Representation # 31 mode # 31 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 3.1764E-22 -3.6734E-40 iter # 1 total cpu time : 20241.0 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.852E-07 Pert. # 1: Fermi energy shift (Ry) = 2.6470E-23 8.6096E-42 iter # 2 total cpu time : 20370.1 secs av.it.: 34.4 thresh= 4.304E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.349E-07 Pert. # 1: Fermi energy shift (Ry) = 2.6470E-23 2.2959E-41 iter # 3 total cpu time : 20485.5 secs av.it.: 30.1 thresh= 4.846E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.573E-09 End of self-consistent calculation Convergence has been achieved Representation # 32 mode # 32 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.6470E-23 4.4081E-39 iter # 1 total cpu time : 20568.1 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 1.266E-07 Pert. # 1: Fermi energy shift (Ry) = 5.2940E-23 -3.4438E-41 iter # 2 total cpu time : 20702.4 secs av.it.: 35.9 thresh= 3.558E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.779E-08 Pert. # 1: Fermi energy shift (Ry) = 3.9705E-23 3.4438E-41 iter # 3 total cpu time : 20847.3 secs av.it.: 38.4 thresh= 2.186E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.651E-08 Pert. # 1: Fermi energy shift (Ry) = 6.6174E-24 -8.6096E-42 iter # 4 total cpu time : 20977.8 secs av.it.: 34.6 thresh= 1.628E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.655E-09 End of self-consistent calculation Convergence has been achieved Representation # 33 mode # 33 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 1.8808E-37 iter # 1 total cpu time : 21042.4 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.641E-09 End of self-consistent calculation Convergence has been achieved Representation # 34 mode # 34 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 21108.7 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.226E-09 End of self-consistent calculation Convergence has been achieved Representation # 35 mode # 35 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 21196.5 secs av.it.: 14.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.575E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 21325.1 secs av.it.: 34.4 thresh= 8.109E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.716E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 21462.1 secs av.it.: 36.3 thresh= 4.142E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.865E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 21601.9 secs av.it.: 37.4 thresh= 1.966E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.131E-09 End of self-consistent calculation Convergence has been achieved Representation # 36 mode # 36 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 -9.4040E-38 iter # 1 total cpu time : 21679.1 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.167E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.8367E-40 iter # 2 total cpu time : 21815.4 secs av.it.: 36.1 thresh= 2.273E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.625E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -9.1835E-41 iter # 3 total cpu time : 21962.9 secs av.it.: 39.4 thresh= 1.620E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.398E-09 End of self-consistent calculation Convergence has been achieved Representation # 37 mode # 37 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 22051.3 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.573E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 22180.3 secs av.it.: 34.3 thresh= 8.108E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.715E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 22317.0 secs av.it.: 36.3 thresh= 4.142E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.863E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 22457.0 secs av.it.: 37.4 thresh= 1.965E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.126E-09 End of self-consistent calculation Convergence has been achieved Representation # 38 mode # 38 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 1.8808E-37 iter # 1 total cpu time : 22520.0 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.797E-09 End of self-consistent calculation Convergence has been achieved Representation # 39 mode # 39 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 22608.4 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.577E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 22738.4 secs av.it.: 34.3 thresh= 8.110E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.716E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 22874.2 secs av.it.: 36.3 thresh= 4.142E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.850E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 23015.7 secs av.it.: 37.4 thresh= 1.962E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.034E-09 End of self-consistent calculation Convergence has been achieved Representation # 40 mode # 40 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 23094.9 secs av.it.: 11.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.795E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 23232.2 secs av.it.: 36.2 thresh= 2.607E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.943E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 23376.4 secs av.it.: 38.7 thresh= 1.716E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.644E-09 End of self-consistent calculation Convergence has been achieved Representation # 41 mode # 41 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 -4.7020E-38 iter # 1 total cpu time : 23455.8 secs av.it.: 11.5 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.709E-08 Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 2.2959E-41 iter # 2 total cpu time : 23592.4 secs av.it.: 36.2 thresh= 2.590E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.929E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -2.2959E-41 iter # 3 total cpu time : 23737.9 secs av.it.: 38.7 thresh= 1.711E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.558E-09 End of self-consistent calculation Convergence has been achieved Representation # 42 mode # 42 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 23826.1 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.578E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 23955.2 secs av.it.: 34.3 thresh= 8.111E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.717E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 24091.3 secs av.it.: 36.3 thresh= 4.143E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.854E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 24232.5 secs av.it.: 37.5 thresh= 1.963E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.043E-09 End of self-consistent calculation Convergence has been achieved Representation # 43 mode # 43 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 24319.5 secs av.it.: 14.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.577E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 24449.8 secs av.it.: 34.4 thresh= 8.110E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.716E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 24585.1 secs av.it.: 36.3 thresh= 4.143E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.852E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 24726.2 secs av.it.: 37.5 thresh= 1.963E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.038E-09 End of self-consistent calculation Convergence has been achieved Representation # 44 mode # 44 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.3087E-24 -3.7616E-37 iter # 1 total cpu time : 24802.1 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.044E-08 Pert. # 1: Fermi energy shift (Ry) = 1.2925E-26 -3.6734E-40 iter # 2 total cpu time : 24933.8 secs av.it.: 35.1 thresh= 2.246E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.607E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -3.6734E-40 iter # 3 total cpu time : 25078.6 secs av.it.: 38.4 thresh= 1.615E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.166E-09 End of self-consistent calculation Convergence has been achieved Representation # 45 mode # 45 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 8.2718E-25 -4.7020E-38 iter # 1 total cpu time : 25143.7 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.146E-09 End of self-consistent calculation Convergence has been achieved Representation # 46 mode # 46 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 25231.1 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.574E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 25361.2 secs av.it.: 34.3 thresh= 8.108E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.715E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 25496.5 secs av.it.: 36.2 thresh= 4.141E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.862E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 25638.1 secs av.it.: 37.4 thresh= 1.965E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.125E-09 End of self-consistent calculation Convergence has been achieved Representation # 47 mode # 47 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.6544E-24 7.5232E-37 iter # 1 total cpu time : 25703.5 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.558E-09 End of self-consistent calculation Convergence has been achieved Representation # 48 mode # 48 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 25780.6 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.852E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 25915.7 secs av.it.: 35.8 thresh= 2.203E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.559E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 26063.6 secs av.it.: 39.7 thresh= 1.600E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.791E-09 End of self-consistent calculation Convergence has been achieved Representation # 49 mode # 49 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 26151.1 secs av.it.: 14.1 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.575E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 26281.4 secs av.it.: 34.4 thresh= 8.109E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.716E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 26417.4 secs av.it.: 36.2 thresh= 4.143E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.867E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 26559.6 secs av.it.: 37.4 thresh= 1.966E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.134E-09 End of self-consistent calculation Convergence has been achieved Representation # 50 mode # 50 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 26647.7 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.578E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 26777.0 secs av.it.: 34.3 thresh= 8.110E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.716E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 26913.5 secs av.it.: 36.3 thresh= 4.143E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.852E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 27053.3 secs av.it.: 37.4 thresh= 1.963E-05 alpha_mix = 0.200 |ddv_scf|^2 = 7.039E-09 End of self-consistent calculation Convergence has been achieved Representation # 51 mode # 51 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 2.3510E-38 iter # 1 total cpu time : 27118.7 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.807E-09 End of self-consistent calculation Convergence has been achieved Representation # 52 mode # 52 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 6.6174E-24 0.0000E+00 iter # 1 total cpu time : 27196.1 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.208E-08 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 0.0000E+00 iter # 2 total cpu time : 27330.6 secs av.it.: 35.9 thresh= 2.282E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.632E-08 Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 0.0000E+00 iter # 3 total cpu time : 27478.0 secs av.it.: 39.0 thresh= 1.622E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.563E-09 End of self-consistent calculation Convergence has been achieved Representation # 53 mode # 53 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 27553.7 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.700E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 27687.6 secs av.it.: 35.6 thresh= 2.168E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.539E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 27836.7 secs av.it.: 39.8 thresh= 1.593E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.403E-09 End of self-consistent calculation Convergence has been achieved Representation # 54 mode # 54 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 27901.3 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.182E-09 End of self-consistent calculation Convergence has been achieved Representation # 55 mode # 55 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 27988.6 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.120E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 28116.5 secs av.it.: 33.8 thresh= 7.823E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 28249.7 secs av.it.: 35.7 thresh= 3.867E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.410E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 28392.5 secs av.it.: 37.8 thresh= 1.552E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.323E-09 End of self-consistent calculation Convergence has been achieved Representation # 56 mode # 56 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 28479.2 secs av.it.: 13.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.125E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 28607.3 secs av.it.: 33.8 thresh= 7.826E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 28741.7 secs av.it.: 35.7 thresh= 3.867E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.411E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 28883.9 secs av.it.: 37.7 thresh= 1.553E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.318E-09 End of self-consistent calculation Convergence has been achieved Representation # 57 mode # 57 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 28949.6 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 3.951E-09 End of self-consistent calculation Convergence has been achieved Representation # 58 mode # 58 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 29036.0 secs av.it.: 13.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.125E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 29163.3 secs av.it.: 33.8 thresh= 7.826E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 29298.1 secs av.it.: 35.7 thresh= 3.868E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.413E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 29439.3 secs av.it.: 37.7 thresh= 1.553E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.322E-09 End of self-consistent calculation Convergence has been achieved Representation # 59 mode # 59 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 29526.3 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.125E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 29653.8 secs av.it.: 33.8 thresh= 7.826E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 29788.3 secs av.it.: 35.7 thresh= 3.868E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.412E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 29930.2 secs av.it.: 37.7 thresh= 1.553E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.320E-09 End of self-consistent calculation Convergence has been achieved Representation # 60 mode # 60 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 29998.2 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 8.828E-09 End of self-consistent calculation Convergence has been achieved Representation # 61 mode # 61 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 30085.3 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.126E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 30213.2 secs av.it.: 33.8 thresh= 7.827E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 30346.7 secs av.it.: 35.7 thresh= 3.868E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.414E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 30489.4 secs av.it.: 37.7 thresh= 1.554E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.323E-09 End of self-consistent calculation Convergence has been achieved Representation # 62 mode # 62 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.9705E-23 0.0000E+00 iter # 1 total cpu time : 30567.3 secs av.it.: 11.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.695E-08 Pert. # 1: Fermi energy shift (Ry) = -5.1699E-25 0.0000E+00 iter # 2 total cpu time : 30701.7 secs av.it.: 35.5 thresh= 2.587E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.944E-08 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-25 0.0000E+00 iter # 3 total cpu time : 30845.0 secs av.it.: 38.2 thresh= 1.716E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.311E-09 End of self-consistent calculation Convergence has been achieved Representation # 63 mode # 63 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -9.9262E-24 -5.6424E-37 iter # 1 total cpu time : 30921.9 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.902E-08 Pert. # 1: Fermi energy shift (Ry) = -3.1019E-25 2.7551E-40 iter # 2 total cpu time : 31057.8 secs av.it.: 35.9 thresh= 2.214E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.574E-08 Pert. # 1: Fermi energy shift (Ry) = -3.1019E-25 1.1479E-41 iter # 3 total cpu time : 31205.2 secs av.it.: 39.5 thresh= 1.604E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.848E-09 End of self-consistent calculation Convergence has been achieved Representation # 64 mode # 64 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 31270.3 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.696E-09 End of self-consistent calculation Convergence has been achieved Representation # 65 mode # 65 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 31349.0 secs av.it.: 11.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 7.141E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 31482.1 secs av.it.: 35.4 thresh= 2.672E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.041E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 31625.8 secs av.it.: 38.1 thresh= 1.744E-05 alpha_mix = 0.200 |ddv_scf|^2 = 4.620E-09 End of self-consistent calculation Convergence has been achieved Representation # 66 mode # 66 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 31712.8 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.120E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 31840.2 secs av.it.: 33.8 thresh= 7.823E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 31975.3 secs av.it.: 35.7 thresh= 3.868E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.411E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 32115.8 secs av.it.: 37.8 thresh= 1.553E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.325E-09 End of self-consistent calculation Convergence has been achieved Representation # 67 mode # 67 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 3.7616E-37 iter # 1 total cpu time : 32180.4 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.328E-09 End of self-consistent calculation Convergence has been achieved Representation # 68 mode # 68 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 32266.9 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.119E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 32394.4 secs av.it.: 33.8 thresh= 7.823E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.496E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 32529.3 secs av.it.: 35.7 thresh= 3.867E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.410E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 32670.8 secs av.it.: 37.8 thresh= 1.552E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.322E-09 End of self-consistent calculation Convergence has been achieved Representation # 69 mode # 69 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.3235E-23 -7.5232E-37 iter # 1 total cpu time : 32747.5 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.339E-08 Pert. # 1: Fermi energy shift (Ry) = -2.5849E-26 -3.6734E-40 iter # 2 total cpu time : 32882.2 secs av.it.: 35.5 thresh= 2.311E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.658E-08 Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 -3.6734E-40 iter # 3 total cpu time : 33025.6 secs av.it.: 38.6 thresh= 1.630E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.712E-09 End of self-consistent calculation Convergence has been achieved Representation # 70 mode # 70 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 1.8808E-37 iter # 1 total cpu time : 33090.9 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.725E-09 End of self-consistent calculation Convergence has been achieved Representation # 71 mode # 71 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 33177.5 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 6.119E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 33304.4 secs av.it.: 33.8 thresh= 7.822E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.495E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 33439.5 secs av.it.: 35.7 thresh= 3.867E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.409E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 33581.1 secs av.it.: 37.8 thresh= 1.552E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.320E-09 End of self-consistent calculation Convergence has been achieved Representation # 72 mode # 72 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.6544E-24 -3.7616E-37 iter # 1 total cpu time : 33658.2 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 4.641E-08 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 9.1835E-41 iter # 2 total cpu time : 33790.6 secs av.it.: 35.0 thresh= 2.154E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.525E-08 Pert. # 1: Fermi energy shift (Ry) = -1.0340E-25 -9.1835E-41 iter # 3 total cpu time : 33936.4 secs av.it.: 39.1 thresh= 1.589E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.286E-09 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) = -143.380634 [THz] = -4782.663140 [cm-1] freq ( 2) = -141.231953 [THz] = -4710.990846 [cm-1] freq ( 3) = -137.559989 [THz] = -4588.507327 [cm-1] freq ( 4) = -133.271035 [THz] = -4445.443207 [cm-1] freq ( 5) = -125.738135 [THz] = -4194.172733 [cm-1] freq ( 6) = -125.693647 [THz] = -4192.688779 [cm-1] freq ( 7) = -125.159521 [THz] = -4174.872225 [cm-1] freq ( 8) = -123.476250 [THz] = -4118.724377 [cm-1] freq ( 9) = -116.576156 [THz] = -3888.562004 [cm-1] freq ( 10) = -115.055133 [THz] = -3837.826142 [cm-1] freq ( 11) = -110.809859 [THz] = -3696.219046 [cm-1] freq ( 12) = -108.262167 [THz] = -3611.237169 [cm-1] freq ( 13) = -106.779071 [THz] = -3561.766411 [cm-1] freq ( 14) = -103.490001 [THz] = -3452.054843 [cm-1] freq ( 15) = -100.895215 [THz] = -3365.502095 [cm-1] freq ( 16) = -95.903740 [THz] = -3199.004435 [cm-1] freq ( 17) = -94.913279 [THz] = -3165.966208 [cm-1] freq ( 18) = -94.165245 [THz] = -3141.014482 [cm-1] freq ( 19) = -92.945421 [THz] = -3100.325512 [cm-1] freq ( 20) = -91.937615 [THz] = -3066.708741 [cm-1] freq ( 21) = -91.767708 [THz] = -3061.041260 [cm-1] freq ( 22) = -87.475375 [THz] = -2917.864435 [cm-1] freq ( 23) = -83.364942 [THz] = -2780.755157 [cm-1] freq ( 24) = -79.378953 [THz] = -2647.796873 [cm-1] freq ( 25) = -68.370632 [THz] = -2280.598804 [cm-1] freq ( 26) = -68.340903 [THz] = -2279.607133 [cm-1] freq ( 27) = -67.136948 [THz] = -2239.447518 [cm-1] freq ( 28) = -67.084893 [THz] = -2237.711155 [cm-1] freq ( 29) = -58.264555 [THz] = -1943.496362 [cm-1] freq ( 30) = -58.226309 [THz] = -1942.220619 [cm-1] freq ( 31) = -58.207219 [THz] = -1941.583844 [cm-1] freq ( 32) = -57.994608 [THz] = -1934.491884 [cm-1] freq ( 33) = -56.838304 [THz] = -1895.921760 [cm-1] freq ( 34) = -56.673542 [THz] = -1890.425886 [cm-1] freq ( 35) = -54.799046 [THz] = -1827.899428 [cm-1] freq ( 36) = -54.451064 [THz] = -1816.291995 [cm-1] freq ( 37) = -54.396260 [THz] = -1814.463937 [cm-1] freq ( 38) = -52.806540 [THz] = -1761.436586 [cm-1] freq ( 39) = -48.294444 [THz] = -1610.929260 [cm-1] freq ( 40) = -48.162820 [THz] = -1606.538750 [cm-1] freq ( 41) = -46.290700 [THz] = -1544.091554 [cm-1] freq ( 42) = -45.431679 [THz] = -1515.437680 [cm-1] freq ( 43) = -41.753076 [THz] = -1392.732688 [cm-1] freq ( 44) = -41.504396 [THz] = -1384.437635 [cm-1] freq ( 45) = -18.302491 [THz] = -610.505382 [cm-1] freq ( 46) = -18.136536 [THz] = -604.969737 [cm-1] freq ( 47) = -16.689410 [THz] = -556.698784 [cm-1] freq ( 48) = -14.752763 [THz] = -492.099192 [cm-1] freq ( 49) = -13.622522 [THz] = -454.398418 [cm-1] freq ( 50) = -13.498521 [THz] = -450.262192 [cm-1] freq ( 51) = -13.446629 [THz] = -448.531274 [cm-1] freq ( 52) = -13.362816 [THz] = -445.735566 [cm-1] freq ( 53) = -13.191605 [THz] = -440.024576 [cm-1] freq ( 54) = -11.541084 [THz] = -384.969138 [cm-1] freq ( 55) = -11.354226 [THz] = -378.736214 [cm-1] freq ( 56) = -11.052122 [THz] = -368.659113 [cm-1] freq ( 57) = -9.423090 [THz] = -314.320454 [cm-1] freq ( 58) = -7.424245 [THz] = -247.646152 [cm-1] freq ( 59) = -3.261561 [THz] = -108.793962 [cm-1] freq ( 60) = -1.028883 [THz] = -34.319842 [cm-1] freq ( 61) = 5.259353 [THz] = 175.433122 [cm-1] freq ( 62) = 5.894226 [THz] = 196.610210 [cm-1] freq ( 63) = 7.371877 [THz] = 245.899334 [cm-1] freq ( 64) = 8.242820 [THz] = 274.950873 [cm-1] freq ( 65) = 15.749760 [THz] = 525.355434 [cm-1] freq ( 66) = 16.243513 [THz] = 541.825275 [cm-1] freq ( 67) = 16.917177 [THz] = 564.296270 [cm-1] freq ( 68) = 17.089343 [THz] = 570.039131 [cm-1] freq ( 69) = 35.914382 [THz] = 1197.974849 [cm-1] freq ( 70) = 36.358595 [THz] = 1212.792191 [cm-1] freq ( 71) = 38.409949 [THz] = 1281.217978 [cm-1] freq ( 72) = 41.584865 [THz] = 1387.121779 [cm-1] ************************************************************************** Mode symmetry, D_2 (222) point group: freq ( 1 - 1) = -4782.7 [cm-1] --> B_1 I+R freq ( 2 - 2) = -4711.0 [cm-1] --> B_1 I+R freq ( 3 - 3) = -4588.5 [cm-1] --> B_1 I+R freq ( 4 - 4) = -4445.4 [cm-1] --> B_1 I+R freq ( 5 - 5) = -4194.2 [cm-1] --> B_2 I+R freq ( 6 - 6) = -4192.7 [cm-1] --> B_3 I+R freq ( 7 - 7) = -4174.9 [cm-1] --> B_2 I+R freq ( 8 - 8) = -4118.7 [cm-1] --> B_3 I+R freq ( 9 - 9) = -3888.6 [cm-1] --> B_1 I+R freq ( 10 - 10) = -3837.8 [cm-1] --> B_1 I+R freq ( 11 - 11) = -3696.2 [cm-1] --> A R freq ( 12 - 12) = -3611.2 [cm-1] --> B_3 I+R freq ( 13 - 13) = -3561.8 [cm-1] --> B_2 I+R freq ( 14 - 14) = -3452.1 [cm-1] --> B_2 I+R freq ( 15 - 15) = -3365.5 [cm-1] --> B_2 I+R freq ( 16 - 16) = -3199.0 [cm-1] --> A R freq ( 17 - 17) = -3166.0 [cm-1] --> A R freq ( 18 - 18) = -3141.0 [cm-1] --> B_3 I+R freq ( 19 - 19) = -3100.3 [cm-1] --> A R freq ( 20 - 20) = -3066.7 [cm-1] --> B_2 I+R freq ( 21 - 21) = -3061.0 [cm-1] --> A R freq ( 22 - 22) = -2917.9 [cm-1] --> A R freq ( 23 - 23) = -2780.8 [cm-1] --> B_3 I+R freq ( 24 - 24) = -2647.8 [cm-1] --> B_3 I+R freq ( 25 - 25) = -2280.6 [cm-1] --> B_3 I+R freq ( 26 - 26) = -2279.6 [cm-1] --> B_3 I+R freq ( 27 - 27) = -2239.4 [cm-1] --> B_3 I+R freq ( 28 - 28) = -2237.7 [cm-1] --> B_3 I+R freq ( 29 - 29) = -1943.5 [cm-1] --> B_2 I+R freq ( 30 - 30) = -1942.2 [cm-1] --> B_3 I+R freq ( 31 - 31) = -1941.6 [cm-1] --> B_2 I+R freq ( 32 - 32) = -1934.5 [cm-1] --> B_3 I+R freq ( 33 - 33) = -1895.9 [cm-1] --> B_2 I+R freq ( 34 - 34) = -1890.4 [cm-1] --> B_2 I+R freq ( 35 - 35) = -1827.9 [cm-1] --> B_3 I+R freq ( 36 - 36) = -1816.3 [cm-1] --> B_1 I+R freq ( 37 - 37) = -1814.5 [cm-1] --> B_3 I+R freq ( 38 - 38) = -1761.4 [cm-1] --> B_1 I+R freq ( 39 - 39) = -1610.9 [cm-1] --> B_2 I+R freq ( 40 - 40) = -1606.5 [cm-1] --> B_2 I+R freq ( 41 - 41) = -1544.1 [cm-1] --> B_1 I+R freq ( 42 - 42) = -1515.4 [cm-1] --> B_1 I+R freq ( 43 - 43) = -1392.7 [cm-1] --> B_2 I+R freq ( 44 - 44) = -1384.4 [cm-1] --> B_2 I+R freq ( 45 - 45) = -610.5 [cm-1] --> B_1 I+R freq ( 46 - 46) = -605.0 [cm-1] --> B_1 I+R freq ( 47 - 47) = -556.7 [cm-1] --> A R freq ( 48 - 48) = -492.1 [cm-1] --> A R freq ( 49 - 49) = -454.4 [cm-1] --> B_3 I+R freq ( 50 - 50) = -450.3 [cm-1] --> B_1 I+R freq ( 51 - 51) = -448.5 [cm-1] --> B_2 I+R freq ( 52 - 52) = -445.7 [cm-1] --> B_3 I+R freq ( 53 - 53) = -440.0 [cm-1] --> B_2 I+R freq ( 54 - 54) = -385.0 [cm-1] --> B_1 I+R freq ( 55 - 55) = -378.7 [cm-1] --> A R freq ( 56 - 56) = -368.7 [cm-1] --> B_1 I+R freq ( 57 - 57) = -314.3 [cm-1] --> B_1 I+R freq ( 58 - 58) = -247.6 [cm-1] --> A R freq ( 59 - 59) = -108.8 [cm-1] --> A R freq ( 60 - 60) = -34.3 [cm-1] --> A R freq ( 61 - 61) = 175.4 [cm-1] --> B_3 I+R freq ( 62 - 62) = 196.6 [cm-1] --> B_3 I+R freq ( 63 - 63) = 245.9 [cm-1] --> B_3 I+R freq ( 64 - 64) = 275.0 [cm-1] --> B_3 I+R freq ( 65 - 65) = 525.4 [cm-1] --> B_2 I+R freq ( 66 - 66) = 541.8 [cm-1] --> B_2 I+R freq ( 67 - 67) = 564.3 [cm-1] --> B_2 I+R freq ( 68 - 68) = 570.0 [cm-1] --> B_2 I+R freq ( 69 - 69) = 1198.0 [cm-1] --> B_1 I+R freq ( 70 - 70) = 1212.8 [cm-1] --> B_1 I+R freq ( 71 - 71) = 1281.2 [cm-1] --> B_1 I+R freq ( 72 - 72) = 1387.1 [cm-1] --> B_1 I+R PHONON : 9h19m CPU 9h25m WALL INITIALIZATION: phq_setup : 0.15s CPU 0.18s WALL ( 1 calls) phq_init : 173.63s CPU 175.67s WALL ( 1 calls) phq_init : 173.63s CPU 175.67s WALL ( 1 calls) set_drhoc : 0.71s CPU 0.71s WALL ( 3 calls) init_vloc : 0.10s CPU 0.11s WALL ( 1 calls) init_us_1 : 0.16s CPU 0.38s WALL ( 1 calls) newd : 0.03s CPU 0.10s WALL ( 1 calls) dvanqq : 1.54s CPU 1.56s WALL ( 1 calls) drho : 165.59s CPU 167.43s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.11s CPU 5.28s WALL ( 1 calls) phqscf : 33334.15s CPU 33718.84s WALL ( 1 calls) dynmatrix : 0.27s CPU 0.49s WALL ( 1 calls) phqscf : 33334.15s CPU 33718.84s WALL ( 1 calls) solve_linter : 33265.52s CPU 33630.46s WALL ( 72 calls) drhodv : 67.76s CPU 68.79s WALL ( 72 calls) dynmat0 : 5.11s CPU 5.28s WALL ( 1 calls) dynmat_us : 4.36s CPU 4.40s WALL ( 1 calls) d2ionq : 0.15s CPU 0.16s WALL ( 1 calls) dynmatcc : 0.58s CPU 0.60s WALL ( 1 calls) dynmat_us : 4.36s CPU 4.40s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 33334.15s CPU 33718.84s WALL ( 1 calls) solve_linter : 33265.52s CPU 33630.46s WALL ( 72 calls) solve_linter : 33265.52s CPU 33630.46s WALL ( 72 calls) dvqpsi_us : 2001.98s CPU 2011.40s WALL ( 2592 calls) ortho : 142.79s CPU 148.37s WALL ( 10152 calls) cgsolve : 28930.77s CPU 29158.39s WALL ( 10152 calls) incdrhoscf : 858.60s CPU 864.92s WALL ( 10152 calls) addusddens : 13.75s CPU 13.94s WALL ( 354 calls) vpsifft : 640.53s CPU 660.04s WALL ( 7560 calls) dv_of_drho : 5.51s CPU 6.13s WALL ( 282 calls) mix_pot : 2.41s CPU 10.97s WALL ( 282 calls) ef_shift : 1.11s CPU 9.30s WALL ( 354 calls) localdos : 182.65s CPU 184.20s WALL ( 72 calls) psymdvscf : 86.23s CPU 89.88s WALL ( 282 calls) newdq : 11.77s CPU 12.06s WALL ( 282 calls) adddvscf : 52.61s CPU 55.24s WALL ( 7560 calls) drhodvus : 0.78s CPU 1.09s WALL ( 72 calls) dvqpsi_us : 2001.98s CPU 2011.40s WALL ( 2592 calls) dvqpsi_us_on : 1769.10s CPU 1774.77s WALL ( 2592 calls) cgsolve : 28930.77s CPU 29158.39s WALL ( 10152 calls) ch_psi : 28632.68s CPU 28859.33s WALL ( 586014 calls) ch_psi : 28632.68s CPU 28859.33s WALL ( 586014 calls) h_psiq : 26241.39s CPU 26452.48s WALL ( 586014 calls) last : 2376.90s CPU 2391.62s WALL ( 586014 calls) h_psiq : 26241.39s CPU 26452.48s WALL ( 586014 calls) firstfft : 12407.32s CPU 12461.93s WALL (40424712 calls) secondfft : 11571.09s CPU 11683.99s WALL (40424712 calls) add_vuspsi : 583.31s CPU 595.02s WALL ( 586014 calls) incdrhoscf : 858.60s CPU 864.92s WALL ( 10152 calls) addusdbec : 51.81s CPU 52.36s WALL ( 12744 calls) drhodvus : 0.78s CPU 1.09s WALL ( 72 calls) General routines calbec : 2228.51s CPU 2249.28s WALL ( 1208244 calls) fft : 13.17s CPU 15.08s WALL ( 16619 calls) ffts : 169.59s CPU 172.43s WALL ( 355874 calls) fftw : 25446.08s CPU 25608.40s WALL (86684688 calls) davcio : 1.08s CPU 18.58s WALL ( 58016 calls) write_rec : 1.05s CPU 73.50s WALL ( 354 calls) PHONON : 9h19m CPU 9h25m WALL This run was terminated on: 9:21:26 11Nov2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=