Computing dynamical matrix for q = ( -0.2000000 0.2000000 -0.2000000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 1024.6003 ( 1716 G-vectors) FFT grid: ( 48, 48, 48) G cutoff = 341.5334 ( 332 G-vectors) smooth grid: ( 27, 27, 27) number of k points= 728 gaussian broad. (Ry)= 0.0010 ngauss = 0 PseudoPot. # 1 for Fe read from file Fe.pbe-sp-van.UPF Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 601 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 Cr read from file Cr.pbe-sp-van.UPF 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. # 3 for Si read from file Si.pbe-van_gipaw.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 8 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done Representation 5 1 modes -A_1 L_1 To be done Representation 6 2 modes -E L_3 To be done Representation 7 1 modes -A_1 L_1 To be done Representation 8 2 modes -E L_3 To be done Alpha used in Ewald sum = 2.8000 PHONON : 1h 7m CPU time, 1h23m WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5106.6 secs av.it.: 15.7 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.163E+01 iter # 2 total cpu time : 5225.4 secs av.it.: 20.3 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.657E+03 iter # 3 total cpu time : 5344.6 secs av.it.: 20.3 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.195E-01 iter # 4 total cpu time : 5432.2 secs av.it.: 14.3 thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = 0.132E-02 iter # 5 total cpu time : 5526.7 secs av.it.: 15.2 thresh= 0.363E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.117E-02 iter # 6 total cpu time : 5607.4 secs av.it.: 13.1 thresh= 0.342E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.595E-03 iter # 7 total cpu time : 5692.9 secs av.it.: 13.7 thresh= 0.244E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.534E-03 iter # 8 total cpu time : 5764.3 secs av.it.: 10.9 thresh= 0.231E-02 alpha_mix = 0.100 |ddv_scf|^2 = 0.384E-04 iter # 9 total cpu time : 5855.4 secs av.it.: 15.3 thresh= 0.619E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.345E-05 iter # 10 total cpu time : 5974.3 secs av.it.: 18.6 thresh= 0.186E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.310E-05 iter # 11 total cpu time : 6085.0 secs av.it.: 18.6 thresh= 0.176E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.595E-05 iter # 12 total cpu time : 6180.2 secs av.it.: 15.2 thresh= 0.244E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.101E-05 iter # 13 total cpu time : 6283.5 secs av.it.: 17.6 thresh= 0.100E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.266E-05 iter # 14 total cpu time : 6374.6 secs av.it.: 14.7 thresh= 0.163E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.797E-06 iter # 15 total cpu time : 6473.2 secs av.it.: 15.8 thresh= 0.893E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.437E-06 iter # 16 total cpu time : 6562.6 secs av.it.: 14.7 thresh= 0.661E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.768E-07 iter # 17 total cpu time : 6675.2 secs av.it.: 19.4 thresh= 0.277E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.279E-06 iter # 18 total cpu time : 6775.7 secs av.it.: 16.6 thresh= 0.529E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.761E-07 iter # 19 total cpu time : 6883.9 secs av.it.: 16.9 thresh= 0.276E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.255E-06 iter # 20 total cpu time : 6990.8 secs av.it.: 17.2 thresh= 0.505E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.728E-06 iter # 21 total cpu time : 7074.7 secs av.it.: 13.6 thresh= 0.853E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.123E-07 iter # 22 total cpu time : 7182.9 secs av.it.: 18.3 thresh= 0.111E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.283E-07 iter # 23 total cpu time : 7278.2 secs av.it.: 15.5 thresh= 0.168E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.524E-08 iter # 24 total cpu time : 7379.5 secs av.it.: 15.9 thresh= 0.724E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.377E-08 iter # 25 total cpu time : 7479.0 secs av.it.: 16.8 thresh= 0.614E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.141E-07 iter # 26 total cpu time : 7581.4 secs av.it.: 17.1 thresh= 0.119E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.917E-07 iter # 27 total cpu time : 7671.5 secs av.it.: 14.8 thresh= 0.303E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.744E-08 iter # 28 total cpu time : 7777.9 secs av.it.: 17.7 thresh= 0.863E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.854E-08 iter # 29 total cpu time : 7880.1 secs av.it.: 16.0 thresh= 0.924E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.821E-08 iter # 30 total cpu time : 7978.5 secs av.it.: 16.5 thresh= 0.906E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.799E-08 iter # 31 total cpu time : 8084.5 secs av.it.: 17.8 thresh= 0.894E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.177E-08 iter # 32 total cpu time : 8197.7 secs av.it.: 18.2 thresh= 0.421E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.647E-08 iter # 33 total cpu time : 8279.2 secs av.it.: 12.7 thresh= 0.804E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.347E-08 iter # 34 total cpu time : 8366.1 secs av.it.: 14.1 thresh= 0.589E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.135E-08 iter # 35 total cpu time : 8458.2 secs av.it.: 14.9 thresh= 0.367E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.252E-08 iter # 36 total cpu time : 8542.1 secs av.it.: 13.3 thresh= 0.502E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.291E-08 iter # 37 total cpu time : 8635.0 secs av.it.: 13.8 thresh= 0.539E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.148E-08 iter # 38 total cpu time : 8736.7 secs av.it.: 16.9 thresh= 0.384E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.629E-08 iter # 39 total cpu time : 8826.6 secs av.it.: 14.9 thresh= 0.793E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.313E-08 iter # 40 total cpu time : 8927.5 secs av.it.: 16.8 thresh= 0.559E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.290E-08 iter # 41 total cpu time : 9026.9 secs av.it.: 15.7 thresh= 0.539E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.542E-08 iter # 42 total cpu time : 9118.6 secs av.it.: 15.1 thresh= 0.736E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.127E-08 iter # 43 total cpu time : 9211.3 secs av.it.: 15.4 thresh= 0.356E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.382E-08 iter # 44 total cpu time : 9296.6 secs av.it.: 13.9 thresh= 0.618E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.105E-08 iter # 45 total cpu time : 9397.2 secs av.it.: 15.9 thresh= 0.325E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.373E-08 iter # 46 total cpu time : 9480.7 secs av.it.: 13.1 thresh= 0.610E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.296E-08 iter # 47 total cpu time : 9576.0 secs av.it.: 15.5 thresh= 0.544E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.315E-07 iter # 48 total cpu time : 9659.5 secs av.it.: 13.4 thresh= 0.177E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.357E-08 iter # 49 total cpu time : 9753.1 secs av.it.: 15.7 thresh= 0.598E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.442E-08 iter # 50 total cpu time : 9856.4 secs av.it.: 17.2 thresh= 0.665E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.367E-08 iter # 51 total cpu time : 9954.2 secs av.it.: 16.6 thresh= 0.606E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.188E-08 iter # 52 total cpu time : 10049.7 secs av.it.: 15.7 thresh= 0.434E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.477E-08 iter # 53 total cpu time : 10144.3 secs av.it.: 15.8 thresh= 0.691E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.230E-08 iter # 54 total cpu time : 10238.3 secs av.it.: 15.4 thresh= 0.479E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.248E-07 iter # 55 total cpu time : 10320.0 secs av.it.: 13.3 thresh= 0.157E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.432E-08 iter # 56 total cpu time : 10426.6 secs av.it.: 17.9 thresh= 0.657E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.615E-08 iter # 57 total cpu time : 10521.8 secs av.it.: 15.5 thresh= 0.784E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.208E-08 iter # 58 total cpu time : 10616.1 secs av.it.: 15.7 thresh= 0.456E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.127E-08 iter # 59 total cpu time : 10718.3 secs av.it.: 16.5 thresh= 0.357E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.275E-08 iter # 60 total cpu time : 10797.6 secs av.it.: 12.4 thresh= 0.524E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.502E-08 iter # 61 total cpu time : 10871.7 secs av.it.: 11.7 thresh= 0.708E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.210E-08 iter # 62 total cpu time : 10976.8 secs av.it.: 17.5 thresh= 0.459E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.302E-07 iter # 63 total cpu time : 11063.2 secs av.it.: 13.9 thresh= 0.174E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.228E-08 iter # 64 total cpu time : 11146.1 secs av.it.: 13.2 thresh= 0.477E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.247E-08 iter # 65 total cpu time : 11230.8 secs av.it.: 12.9 thresh= 0.497E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.160E-08 iter # 66 total cpu time : 11319.1 secs av.it.: 14.3 thresh= 0.400E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.261E-08 iter # 67 total cpu time : 11382.9 secs av.it.: 9.2 thresh= 0.511E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.221E-08 iter # 68 total cpu time : 11489.4 secs av.it.: 17.8 thresh= 0.470E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.102E-06 iter # 69 total cpu time : 11572.7 secs av.it.: 13.2 thresh= 0.320E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.198E-08 iter # 70 total cpu time : 11659.1 secs av.it.: 13.3 thresh= 0.445E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.125E-08 iter # 71 total cpu time : 11749.1 secs av.it.: 14.6 thresh= 0.353E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.160E-08 iter # 72 total cpu time : 11829.0 secs av.it.: 13.0 thresh= 0.400E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.166E-08 iter # 73 total cpu time : 11903.2 secs av.it.: 11.5 thresh= 0.408E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.151E-08 iter # 74 total cpu time : 12024.9 secs av.it.: 20.2 thresh= 0.389E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.526E-09 iter # 75 total cpu time : 12141.3 secs av.it.: 19.7 thresh= 0.229E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.716E-07 iter # 76 total cpu time : 12234.6 secs av.it.: 15.4 thresh= 0.268E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.586E-09 iter # 77 total cpu time : 12344.0 secs av.it.: 18.7 thresh= 0.242E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.222E-09 iter # 78 total cpu time : 12460.1 secs av.it.: 19.2 thresh= 0.149E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.274E-09 iter # 79 total cpu time : 12563.8 secs av.it.: 17.3 thresh= 0.166E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.166E-09 iter # 80 total cpu time : 12678.6 secs av.it.: 19.2 thresh= 0.129E-05 alpha_mix = 0.100 |ddv_scf|^2 = 0.694E-10 iter # 81 total cpu time : 12805.5 secs av.it.: 21.2 thresh= 0.833E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.222E-10 iter # 82 total cpu time : 12906.7 secs av.it.: 17.0 thresh= 0.471E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.301E-10 iter # 83 total cpu time : 13019.8 secs av.it.: 19.3 thresh= 0.548E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.137E-10 iter # 84 total cpu time : 13136.1 secs av.it.: 19.0 thresh= 0.370E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.110E-10 iter # 85 total cpu time : 13247.4 secs av.it.: 19.2 thresh= 0.332E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.291E-10 iter # 86 total cpu time : 13354.0 secs av.it.: 18.2 thresh= 0.539E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.293E-10 iter # 87 total cpu time : 13456.0 secs av.it.: 17.4 thresh= 0.541E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.221E-10 iter # 88 total cpu time : 13557.5 secs av.it.: 16.5 thresh= 0.470E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.251E-10 iter # 89 total cpu time : 13655.1 secs av.it.: 16.2 thresh= 0.501E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.455E-10 iter # 90 total cpu time : 13739.2 secs av.it.: 13.8 thresh= 0.674E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.122E-10 iter # 91 total cpu time : 13819.2 secs av.it.: 12.6 thresh= 0.350E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.120E-10 iter # 92 total cpu time : 13919.3 secs av.it.: 14.0 thresh= 0.346E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.126E-10 iter # 93 total cpu time : 14026.2 secs av.it.: 18.3 thresh= 0.355E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.824E-10 iter # 94 total cpu time : 14114.7 secs av.it.: 14.3 thresh= 0.908E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.475E-10 iter # 95 total cpu time : 14204.7 secs av.it.: 14.8 thresh= 0.689E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.202E-10 iter # 96 total cpu time : 14310.2 secs av.it.: 17.8 thresh= 0.449E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.988E-10 iter # 97 total cpu time : 14404.6 secs av.it.: 15.7 thresh= 0.994E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.119E-10 iter # 98 total cpu time : 14487.5 secs av.it.: 13.4 thresh= 0.346E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.113E-10 iter # 99 total cpu time : 14599.6 secs av.it.: 19.2 thresh= 0.337E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.691E-11 iter # 100 total cpu time : 14706.6 secs av.it.: 17.6 thresh= 0.263E-06 alpha_mix = 0.100 |ddv_scf|^2 = 0.205E-10 End of self-consistent calculation No convergence has been achieved PHONON : 3h20m CPU time, 4h 5m WALL time INITIALIZATION: phq_setup : 0.30s CPU 0.32s WALL ( 2 calls) phq_init : 44.80s CPU 59.84s WALL ( 2 calls) phq_init : 44.80s CPU 59.84s WALL ( 2 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.34s CPU 0.43s WALL ( 2 calls) newd : 0.06s CPU 0.06s WALL ( 2 calls) dvanqq : 0.84s CPU 0.86s WALL ( 2 calls) drho : 39.81s CPU 46.07s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 3.21s CPU 11.82s WALL ( 2 calls) phqscf : 11735.65s CPU 14307.20s WALL ( 2 calls) dynmatrix : 0.00s CPU 1.01s WALL ( 1 calls) phqscf : 11735.65s CPU 14307.20s WALL ( 3 calls) solve_linter : 11734.32s CPU 14304.45s WALL ( 5 calls) drhodv : 1.31s CPU 1.53s WALL ( 4 calls) dynmat0 : 3.21s CPU 11.82s WALL ( 2 calls) dynmat_us : 3.20s CPU 3.33s WALL ( 2 calls) d2ionq : 0.01s CPU 0.01s WALL ( 2 calls) dynmat_us : 3.20s CPU 3.33s WALL ( 2 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 2 calls) phqscf : 11735.65s CPU 14307.20s WALL ( 4 calls) solve_linter : 11734.32s CPU 14304.45s WALL ( 5 calls) solve_linter : 11734.32s CPU 14304.45s WALL ( 5 calls) dvqpsi_us : 18.76s CPU 21.29s WALL ( 1036 calls) ortho : 54.55s CPU 60.03s WALL ( 48664 calls) cgsolve : 10323.98s CPU 12259.60s WALL ( 48664 calls) incdrhoscf : 557.45s CPU 736.59s WALL ( 48664 calls) addusddens : 9.11s CPU 11.44s WALL ( 185 calls) vpsifft : 454.58s CPU 550.23s WALL ( 47628 calls) dv_of_drho : 21.45s CPU 38.73s WALL ( 319 calls) mix_pot : 1.89s CPU 87.05s WALL ( 173 calls) ef_shift : 0.73s CPU 1.26s WALL ( 77 calls) localdos : 1.67s CPU 1.84s WALL ( 4 calls) psymdvscf : 236.44s CPU 237.35s WALL ( 173 calls) newdq : 13.31s CPU 13.53s WALL ( 173 calls) adddvscf : 27.16s CPU 26.89s WALL ( 47628 calls) drhodvus : 0.01s CPU 0.03s WALL ( 4 calls) dvqpsi_us : 18.76s CPU 21.29s WALL ( 1036 calls) dvqpsi_us_on : 6.98s CPU 7.05s WALL ( 1036 calls) cgsolve : 10323.98s CPU 12259.60s WALL ( 48664 calls) ch_psi : 10095.99s CPU 11959.40s WALL ( 1900053 calls) ch_psi : 10095.99s CPU 11959.40s WALL ( 1900053 calls) h_psiq : 9190.92s CPU 10843.56s WALL ( 1900053 calls) last : 890.41s CPU 1100.27s WALL ( 1900053 calls) h_psiq : 9190.92s CPU 10843.56s WALL ( 1900053 calls) firstfft : 4405.54s CPU 5201.64s WALL (21973032 calls) secondfft : 3923.24s CPU 4694.07s WALL (21973032 calls) add_vuspsi : 215.09s CPU 214.55s WALL ( 1915924 calls) incdrhoscf : 557.45s CPU 736.59s WALL ( 48664 calls) addusdbec : 27.92s CPU 31.37s WALL ( 53704 calls) drhodvus : 0.01s CPU 0.03s WALL ( 4 calls) General routines calbec : 817.91s CPU 970.05s WALL ( 3926913 calls) cft3s : 9075.65s CPU 10956.59s WALL (49584149 calls) cinterpolate : 2.78s CPU 4.72s WALL ( 1332 calls) davcio : 3.63s CPU 208.59s WALL ( 229753 calls) write_rec : 0.58s CPU 53.11s WALL ( 177 calls)