Program PHONON v.3.2.3 starts ... Today is 13Jun2008 at 12:50:24 Ultrasoft (Vanderbilt) Pseudopotentials nbndx = 30 nbnd = 30 natomwfc = 34 npwx = 801 nelec = 49.00 nkb = 72 ngl = 307 Check: negative/imaginary core charge= -0.000042 0.000000 crystal is bravais-lattice index = 2 lattice parameter (a_0) = 10.9690 a.u. unit-cell volume = 329.9447 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 celldm(1)= 10.96900 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 a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ni 58.6943 tau( 1) = ( 0.25000 0.25000 0.25000 ) 2 Ni 58.6943 tau( 2) = ( -0.25000 -0.25000 -0.25000 ) 3 Mn 54.9380 tau( 3) = ( -0.50000 -0.50000 -0.50000 ) 4 Ge 72.6100 tau( 4) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 914.3145 ( 28811 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 329.1532 ( 6231 G-vectors) smooth grid: ( 25, 25, 25) number of k points= 94 gaussian broad. (Ry)= 0.0050 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( -0.1000000 0.1000000 -0.1000000), wk = 0.0080000 k( 3) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0080000 k( 4) = ( -0.3000000 0.3000000 -0.3000000), wk = 0.0080000 k( 5) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0080000 k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0040000 k( 7) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 8) = ( -0.1000000 0.3000000 -0.1000000), wk = 0.0240000 k( 9) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0240000 k( 10) = ( -0.3000000 0.5000000 -0.3000000), wk = 0.0240000 k( 11) = ( 0.6000000 -0.4000000 0.6000000), wk = 0.0240000 k( 12) = ( 0.5000000 -0.3000000 0.5000000), wk = 0.0240000 k( 13) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0240000 k( 14) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0240000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0120000 k( 16) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 17) = ( -0.1000000 0.5000000 -0.1000000), wk = 0.0240000 k( 18) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.0240000 k( 19) = ( 0.7000000 -0.3000000 0.7000000), wk = 0.0240000 k( 20) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.0240000 k( 21) = ( 0.5000000 -0.1000000 0.5000000), wk = 0.0240000 k( 22) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0120000 k( 23) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0060000 k( 24) = ( -0.1000000 0.7000000 -0.1000000), wk = 0.0240000 k( 25) = ( 0.8000000 -0.2000000 0.8000000), wk = 0.0240000 k( 26) = ( 0.7000000 -0.1000000 0.7000000), wk = 0.0240000 k( 27) = ( 0.6000000 0.0000000 0.6000000), wk = 0.0120000 k( 28) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0060000 k( 29) = ( 0.9000000 -0.1000000 0.9000000), wk = 0.0240000 k( 30) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0120000 k( 31) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0030000 k( 32) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0240000 k( 33) = ( -0.3000000 0.5000000 -0.1000000), wk = 0.0480000 k( 34) = ( 0.6000000 -0.4000000 0.8000000), wk = 0.0480000 k( 35) = ( 0.5000000 -0.3000000 0.7000000), wk = 0.0240000 k( 36) = ( -0.2000000 0.6000000 0.0000000), wk = 0.0240000 k( 37) = ( 0.7000000 -0.3000000 0.9000000), wk = 0.0480000 k( 38) = ( 0.6000000 -0.2000000 0.8000000), wk = 0.0480000 k( 39) = ( 0.5000000 -0.1000000 0.7000000), wk = 0.0480000 k( 40) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0240000 k( 41) = ( 0.8000000 -0.2000000 1.0000000), wk = 0.0240000 k( 42) = ( 0.7000000 -0.1000000 0.9000000), wk = 0.0480000 k( 43) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0240000 k( 44) = ( -0.2000000 -1.0000000 0.0000000), wk = 0.0120000 k( 45) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.0240000 k( 46) = ( 0.5000000 -0.1000000 0.9000000), wk = 0.0240000 k( 47) = ( -0.4000000 -1.0000000 0.0000000), wk = 0.0120000 k( 48) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 49) = ( -0.1000000 0.1000000 -0.1000000), wk = 0.0080000 k( 50) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0080000 k( 51) = ( -0.3000000 0.3000000 -0.3000000), wk = 0.0080000 k( 52) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0080000 k( 53) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0040000 k( 54) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 55) = ( -0.1000000 0.3000000 -0.1000000), wk = 0.0240000 k( 56) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0240000 k( 57) = ( -0.3000000 0.5000000 -0.3000000), wk = 0.0240000 k( 58) = ( 0.6000000 -0.4000000 0.6000000), wk = 0.0240000 k( 59) = ( 0.5000000 -0.3000000 0.5000000), wk = 0.0240000 k( 60) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0240000 k( 61) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0240000 k( 62) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0120000 k( 63) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 64) = ( -0.1000000 0.5000000 -0.1000000), wk = 0.0240000 k( 65) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.0240000 k( 66) = ( 0.7000000 -0.3000000 0.7000000), wk = 0.0240000 k( 67) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.0240000 k( 68) = ( 0.5000000 -0.1000000 0.5000000), wk = 0.0240000 k( 69) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0120000 k( 70) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0060000 k( 71) = ( -0.1000000 0.7000000 -0.1000000), wk = 0.0240000 k( 72) = ( 0.8000000 -0.2000000 0.8000000), wk = 0.0240000 k( 73) = ( 0.7000000 -0.1000000 0.7000000), wk = 0.0240000 k( 74) = ( 0.6000000 0.0000000 0.6000000), wk = 0.0120000 k( 75) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0060000 k( 76) = ( 0.9000000 -0.1000000 0.9000000), wk = 0.0240000 k( 77) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0120000 k( 78) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0030000 k( 79) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0240000 k( 80) = ( -0.3000000 0.5000000 -0.1000000), wk = 0.0480000 k( 81) = ( 0.6000000 -0.4000000 0.8000000), wk = 0.0480000 k( 82) = ( 0.5000000 -0.3000000 0.7000000), wk = 0.0240000 k( 83) = ( -0.2000000 0.6000000 0.0000000), wk = 0.0240000 k( 84) = ( 0.7000000 -0.3000000 0.9000000), wk = 0.0480000 k( 85) = ( 0.6000000 -0.2000000 0.8000000), wk = 0.0480000 k( 86) = ( 0.5000000 -0.1000000 0.7000000), wk = 0.0480000 k( 87) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0240000 k( 88) = ( 0.8000000 -0.2000000 1.0000000), wk = 0.0240000 k( 89) = ( 0.7000000 -0.1000000 0.9000000), wk = 0.0480000 k( 90) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0240000 k( 91) = ( -0.2000000 -1.0000000 0.0000000), wk = 0.0120000 k( 92) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.0240000 k( 93) = ( 0.5000000 -0.1000000 0.9000000), wk = 0.0240000 k( 94) = ( -0.4000000 -1.0000000 0.0000000), wk = 0.0120000 pseudo 1 is Ni (US) zval = 10.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1203 points The pseudopotential has 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, rinner = 0.000 0.000 0.000 0.000 0.000 pseudo 2 is Mn (US) zval = 15.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 879 points The pseudopotential has 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 pseudo 3 is Ge (US) zval = 14.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 873 points The pseudopotential has 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 Atomic displacements: There are 4 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done Representation 3 3 modes - To be done Representation 4 3 modes - To be done PHONON : 2m 5.30s CPU time, 2m 6.64s wall time Alpha used in Ewald sum = 2.7000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 1 total cpu time : 466.8 secs av.it.: 11.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 2 total cpu time : 1059.0 secs av.it.: 23.3 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 3 total cpu time : 1647.2 secs av.it.: 24.1 thresh= 0.378E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.194E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 4 total cpu time : 2230.6 secs av.it.: 24.5 thresh= 0.441E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.470E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 5 total cpu time : 2816.6 secs av.it.: 24.9 thresh= 0.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.279E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 6 total cpu time : 3394.5 secs av.it.: 24.5 thresh= 0.167E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 7 total cpu time : 3958.3 secs av.it.: 23.7 thresh= 0.319E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 1 total cpu time : 4313.6 secs av.it.: 12.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 2 total cpu time : 4885.0 secs av.it.: 23.1 thresh= 0.140E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 3 total cpu time : 5460.9 secs av.it.: 23.2 thresh= 0.498E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 4 total cpu time : 6037.1 secs av.it.: 24.4 thresh= 0.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 5 total cpu time : 6659.8 secs av.it.: 24.4 thresh= 0.430E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 6 total cpu time : 7299.8 secs av.it.: 24.8 thresh= 0.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.361E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 7 total cpu time : 7923.7 secs av.it.: 24.6 thresh= 0.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.499E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 7 8 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 1 total cpu time : 8231.1 secs av.it.: 10.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 2 total cpu time : 8794.9 secs av.it.: 23.0 thresh= 0.101E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 3 total cpu time : 9375.2 secs av.it.: 22.7 thresh= 0.510E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 4 total cpu time : 9979.7 secs av.it.: 23.2 thresh= 0.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 5 total cpu time : 10559.0 secs av.it.: 22.9 thresh= 0.191E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 6 total cpu time : 11170.2 secs av.it.: 24.2 thresh= 0.238E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.415E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 10 11 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 1 total cpu time : 11475.1 secs av.it.: 10.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 2 total cpu time : 12095.9 secs av.it.: 24.1 thresh= 0.659E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.497E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 3 total cpu time : 12694.6 secs av.it.: 24.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 4 total cpu time : 13298.1 secs av.it.: 23.9 thresh= 0.120E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 5 total cpu time : 13906.4 secs av.it.: 24.0 thresh= 0.378E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.915E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 6 total cpu time : 14519.4 secs av.it.: 24.2 thresh= 0.957E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ry) = 0.0000 0.0000 Pert. # 3: Fermi energy shift (Ry) = 0.0000 0.0000 iter # 7 total cpu time : 15150.8 secs av.it.: 24.8 thresh= 0.127E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-14 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 ) ************************************************************************** omega( 1) = 0.954605 [THz] = 31.842422 [cm-1] omega( 2) = 0.954605 [THz] = 31.842422 [cm-1] omega( 3) = 0.954605 [THz] = 31.842422 [cm-1] omega( 4) = 3.783894 [THz] = 126.217952 [cm-1] omega( 5) = 3.783894 [THz] = 126.217952 [cm-1] omega( 6) = 3.783894 [THz] = 126.217952 [cm-1] omega( 7) = 5.749157 [THz] = 191.772502 [cm-1] omega( 8) = 5.749157 [THz] = 191.772502 [cm-1] omega( 9) = 5.749157 [THz] = 191.772502 [cm-1] omega(10) = 7.571227 [THz] = 252.550632 [cm-1] omega(11) = 7.571227 [THz] = 252.550632 [cm-1] omega(12) = 7.571227 [THz] = 252.550632 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 31.84242 [cm-1] --> T_1u G_15 G_4- omega( 4 - 6) = 126.21795 [cm-1] --> T_2g G_25' G_5+ omega( 7 - 9) = 191.77250 [cm-1] --> T_1u G_15 G_4- omega( 10 - 12) = 252.55063 [cm-1] --> T_1u G_15 G_4- ************************************************************************** PHONON : 4h12m CPU time, 4h18m wall time INITIALIZATION: phq_setup : 1.23s CPU phq_init : 122.46s CPU phq_init : 122.46s CPU set_drhoc : 5.42s CPU ( 3 calls, 1.807 s avg) init_vloc : 0.03s CPU ( 2 calls, 0.016 s avg) init_us_1 : 2.73s CPU newd : 1.16s CPU dvanqq : 45.24s CPU drho : 68.18s CPU DYNAMICAL MATRIX: dynmat0 : 7.14s CPU phqscf : 15025.53s CPU dynmatrix : 0.00s CPU phqscf : 15025.53s CPU solve_linter : 15003.95s CPU ( 4 calls,3750.987 s avg) drhodv : 21.58s CPU ( 4 calls, 5.395 s avg) dynmat0 : 7.14s CPU dynmat_us : 3.10s CPU d2ionq : 0.04s CPU dynmatcc : 3.99s CPU dynmat_us : 3.10s CPU addusdynmat : 0.00s CPU phqscf : 15025.53s CPU solve_linter : 15003.95s CPU ( 4 calls,3750.987 s avg) solve_linter : 15003.95s CPU ( 4 calls,3750.987 s avg) dvqpsi_us : 56.75s CPU ( 1128 calls, 0.050 s avg) ortho : 93.08s CPU ( 7614 calls, 0.012 s avg) cgsolve : 14114.36s CPU ( 7614 calls, 1.854 s avg) incdrhoscf : 246.49s CPU ( 7614 calls, 0.032 s avg) addusddens : 72.84s CPU ( 31 calls, 2.350 s avg) vpsifft : 175.25s CPU ( 6486 calls, 0.027 s avg) dv_of_drho : 26.10s CPU ( 81 calls, 0.322 s avg) mix_pot : 2.53s CPU ( 27 calls, 0.094 s avg) ef_shift : 2.96s CPU ( 31 calls, 0.095 s avg) localdos : 24.26s CPU ( 4 calls, 6.065 s avg) symdvscf : 41.33s CPU ( 27 calls, 1.531 s avg) newdq : 90.57s CPU ( 27 calls, 3.354 s avg) adddvscf : 50.96s CPU ( 6486 calls, 0.008 s avg) drhodvus : 0.29s CPU ( 4 calls, 0.073 s avg) dvqpsi_us : 56.75s CPU ( 1128 calls, 0.050 s avg) dvqpsi_us_on : 18.45s CPU ( 1128 calls, 0.016 s avg) cgsolve : 14114.36s CPU ( 7614 calls, 1.854 s avg) ch_psi : 13857.98s CPU ( 270142 calls, 0.051 s avg) ch_psi : 13857.98s CPU ( 270142 calls, 0.051 s avg) h_psiq : 11863.96s CPU ( 270142 calls, 0.044 s avg) last : 1952.11s CPU ( 270142 calls, 0.007 s avg) h_psiq : 11863.96s CPU ( 270142 calls, 0.044 s avg) firstfft : 6944.63s CPU ( 4258622 calls, 0.002 s avg) secondfft : 2197.00s CPU ( 4258622 calls, 0.001 s avg) add_vuspsi : 780.52s CPU ( 270142 calls, 0.003 s avg) incdrhoscf : 246.49s CPU ( 7614 calls, 0.032 s avg) addusdbec : 38.08s CPU ( 8742 calls, 0.004 s avg) drhodvus : 0.29s CPU ( 4 calls, 0.073 s avg) General routines ccalbec : 1409.05s CPU ( 562468 calls, 0.003 s avg) cft3 : 23.17s CPU ( 3213 calls, 0.007 s avg) cft3s : 5693.55s CPU ( 9323990 calls, 0.001 s avg) cinterpolate : 3.28s CPU ( 356 calls, 0.009 s avg) davcio : 0.61s CPU ( 28999 calls, 0.000 s avg) write_rec : 0.00s CPU ( 27 calls, 0.000 s avg)