.Version 9.11.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h08 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : dieflag 1 nlflag 2 Miscellaneous information : eivec 1 asr 1 chneut 2 Frequency information : nfreq 100 frmin 0.00000000E+00 frmax 2.00000000E-03 Non-linear response information : alphon 1 prtmbm 1 ramansr 1 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 Second list of wavevector (cart. coord.) : nph2l 3 qph2l 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.000E+00 ================================================================================ read the DDB information and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927 R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927 R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927 Unit cell volume ucvol= 2.9914923E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Al 2) 0.2500000 0.2500000 0.2500000 As DDB file with 2 blocks has been read. ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -1.429236 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 -1.429236 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 -1.429236 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 1.992108E+00 2.282375E-17 2.293757E-17 1 2 2.282375E-17 1.992108E+00 -2.270993E-17 1 3 -2.282375E-17 -2.282375E-17 1.992108E+00 2 1 -1.992108E+00 -2.282375E-17 -2.293757E-17 2 2 -2.282375E-17 -1.992108E+00 2.270993E-17 2 3 2.282375E-17 2.282375E-17 -1.992108E+00 Now, the imaginary part of the dynamical matrix is zeroed Non-linear optical coefficients d (pm/V) 0.000000 0.000000 0.000000 32.723426 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32.723426 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32.723426 The violation of the Raman sum rule by the first-order electronic dielectric tensors is as follows atom displacement 1 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -0.005004057 0.000000000 -0.005004057 -0.000000000 2 -0.000000000 0.000000000 -0.005004057 0.000000000 0.000000001 0.000000000 -0.005004057 0.000000000 0.000000000 3 0.000000000 -0.005004057 0.000000000 -0.005004057 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 First-order change in the electronic dielectric susceptibility tensor (Bohr^-1) induced by an atomic displacement (after imposing the sum over all atoms to vanish) atom displacement 1 1 0.000000000 0.000000000 0.000000000 0.000000000 -0.000000000 -0.192466932 0.000000000 -0.192466932 -0.000000000 1 2 -0.000000000 0.000000000 -0.192466932 0.000000000 0.000000000 0.000000000 -0.192466932 0.000000000 0.000000000 1 3 0.000000000 -0.192466932 0.000000000 -0.192466932 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 2 1 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.192466932 -0.000000000 0.192466932 0.000000000 2 2 0.000000000 -0.000000000 0.192466932 -0.000000000 -0.000000000 -0.000000000 0.192466932 -0.000000000 -0.000000000 2 3 -0.000000000 0.192466932 -0.000000000 0.192466932 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03 1.620427E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02 - 3.556426E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 0.00000000E+00 -2.32020398E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 -2.32020414E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 -2.32020398E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -2.32020414E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 2.32020398E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 2.32020414E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.620427E-03 - 1 0.00000000E+00 0.00000000E+00 -3.86630696E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 1.39237441E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.620427E-03 - 1 0.00000000E+00 3.86630696E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -1.39237441E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 1.620427E-03 - 1 3.86630696E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -1.39237441E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) For each vibration mode, or group of modes if degenerate, the characters are given for each symmetry operation (see the list in the log file). Symmetry characters of vibration mode # 1 degenerate with vibration modes # 2 to 3 3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 -0.0 -0.0 -0.0 0.0 1.0 -1.0 -1.0 1.0 -0.0 -0.0 0.0 -0.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 6 3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 0.0 -0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 0.0 0.0 -0.0 -0.0 1.0 1.0 -1.0 -1.0 ================================================================================ The alphon input variable is non-zero, will mix the degenerate phonon modes in order to align the mode effective charges with the cartesian axes. Mode effective charges Mode number. x y z length - 1 0.000000 0.000000 0.000000 0.000000 - 2 -0.000000 0.000000 0.000000 0.000000 - 3 -0.000000 -0.000000 -0.000000 0.000000 - 4 -0.000000 -0.000000 -2.549253 2.549253 - 5 0.000000 2.549253 -0.000000 2.549253 - 6 2.549253 -0.000000 0.000000 2.549253 Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs() I will consider only the three principal directions, assume that the tensor is diagonalized, and give dielectric constant and reflectivities. Frequency(Hartree) Dielectric constant Reflectivity x y z x y z 0.0000E+00 1.6663E+01 1.6663E+01 1.6663E+01 3.6779E-01 3.6779E-01 3.6779E-01 2.0202E-05 1.6664E+01 1.6664E+01 1.6664E+01 3.6780E-01 3.6780E-01 3.6780E-01 4.0404E-05 1.6665E+01 1.6665E+01 1.6665E+01 3.6781E-01 3.6781E-01 3.6781E-01 6.0606E-05 1.6666E+01 1.6666E+01 1.6666E+01 3.6782E-01 3.6782E-01 3.6782E-01 8.0808E-05 1.6668E+01 1.6668E+01 1.6668E+01 3.6785E-01 3.6785E-01 3.6785E-01 1.0101E-04 1.6670E+01 1.6670E+01 1.6670E+01 3.6787E-01 3.6787E-01 3.6787E-01 1.2121E-04 1.6673E+01 1.6673E+01 1.6673E+01 3.6791E-01 3.6791E-01 3.6791E-01 1.4141E-04 1.6677E+01 1.6677E+01 1.6677E+01 3.6795E-01 3.6795E-01 3.6795E-01 1.6162E-04 1.6681E+01 1.6681E+01 1.6681E+01 3.6800E-01 3.6800E-01 3.6800E-01 1.8182E-04 1.6686E+01 1.6686E+01 1.6686E+01 3.6805E-01 3.6805E-01 3.6805E-01 2.0202E-04 1.6691E+01 1.6691E+01 1.6691E+01 3.6811E-01 3.6811E-01 3.6811E-01 2.2222E-04 1.6697E+01 1.6697E+01 1.6697E+01 3.6818E-01 3.6818E-01 3.6818E-01 2.4242E-04 1.6704E+01 1.6704E+01 1.6704E+01 3.6826E-01 3.6826E-01 3.6826E-01 2.6263E-04 1.6711E+01 1.6711E+01 1.6711E+01 3.6834E-01 3.6834E-01 3.6834E-01 2.8283E-04 1.6719E+01 1.6719E+01 1.6719E+01 3.6843E-01 3.6843E-01 3.6843E-01 3.0303E-04 1.6727E+01 1.6727E+01 1.6727E+01 3.6853E-01 3.6853E-01 3.6853E-01 3.2323E-04 1.6736E+01 1.6736E+01 1.6736E+01 3.6863E-01 3.6863E-01 3.6863E-01 3.4343E-04 1.6746E+01 1.6746E+01 1.6746E+01 3.6874E-01 3.6874E-01 3.6874E-01 3.6364E-04 1.6757E+01 1.6757E+01 1.6757E+01 3.6886E-01 3.6886E-01 3.6886E-01 3.8384E-04 1.6768E+01 1.6768E+01 1.6768E+01 3.6899E-01 3.6899E-01 3.6899E-01 4.0404E-04 1.6780E+01 1.6780E+01 1.6780E+01 3.6913E-01 3.6913E-01 3.6913E-01 4.2424E-04 1.6793E+01 1.6793E+01 1.6793E+01 3.6928E-01 3.6928E-01 3.6928E-01 4.4444E-04 1.6806E+01 1.6806E+01 1.6806E+01 3.6943E-01 3.6943E-01 3.6943E-01 4.6465E-04 1.6821E+01 1.6821E+01 1.6821E+01 3.6960E-01 3.6960E-01 3.6960E-01 4.8485E-04 1.6836E+01 1.6836E+01 1.6836E+01 3.6977E-01 3.6977E-01 3.6977E-01 5.0505E-04 1.6852E+01 1.6852E+01 1.6852E+01 3.6996E-01 3.6996E-01 3.6996E-01 5.2525E-04 1.6870E+01 1.6870E+01 1.6870E+01 3.7015E-01 3.7015E-01 3.7015E-01 5.4545E-04 1.6888E+01 1.6888E+01 1.6888E+01 3.7036E-01 3.7036E-01 3.7036E-01 5.6566E-04 1.6907E+01 1.6907E+01 1.6907E+01 3.7058E-01 3.7058E-01 3.7058E-01 5.8586E-04 1.6927E+01 1.6927E+01 1.6927E+01 3.7081E-01 3.7081E-01 3.7081E-01 6.0606E-04 1.6949E+01 1.6949E+01 1.6949E+01 3.7105E-01 3.7105E-01 3.7105E-01 6.2626E-04 1.6972E+01 1.6972E+01 1.6972E+01 3.7131E-01 3.7131E-01 3.7131E-01 6.4646E-04 1.6996E+01 1.6996E+01 1.6996E+01 3.7158E-01 3.7158E-01 3.7158E-01 6.6667E-04 1.7021E+01 1.7021E+01 1.7021E+01 3.7186E-01 3.7186E-01 3.7186E-01 6.8687E-04 1.7048E+01 1.7048E+01 1.7048E+01 3.7217E-01 3.7217E-01 3.7217E-01 7.0707E-04 1.7076E+01 1.7076E+01 1.7076E+01 3.7248E-01 3.7248E-01 3.7248E-01 7.2727E-04 1.7106E+01 1.7106E+01 1.7106E+01 3.7282E-01 3.7282E-01 3.7282E-01 7.4747E-04 1.7138E+01 1.7138E+01 1.7138E+01 3.7317E-01 3.7317E-01 3.7317E-01 7.6768E-04 1.7171E+01 1.7171E+01 1.7171E+01 3.7355E-01 3.7355E-01 3.7355E-01 7.8788E-04 1.7207E+01 1.7207E+01 1.7207E+01 3.7394E-01 3.7394E-01 3.7394E-01 8.0808E-04 1.7245E+01 1.7245E+01 1.7245E+01 3.7436E-01 3.7436E-01 3.7436E-01 8.2828E-04 1.7284E+01 1.7284E+01 1.7284E+01 3.7480E-01 3.7480E-01 3.7480E-01 8.4848E-04 1.7327E+01 1.7327E+01 1.7327E+01 3.7527E-01 3.7527E-01 3.7527E-01 8.6869E-04 1.7371E+01 1.7371E+01 1.7371E+01 3.7576E-01 3.7576E-01 3.7576E-01 8.8889E-04 1.7419E+01 1.7419E+01 1.7419E+01 3.7629E-01 3.7629E-01 3.7629E-01 9.0909E-04 1.7470E+01 1.7470E+01 1.7470E+01 3.7684E-01 3.7684E-01 3.7684E-01 9.2929E-04 1.7524E+01 1.7524E+01 1.7524E+01 3.7743E-01 3.7743E-01 3.7743E-01 9.4949E-04 1.7581E+01 1.7581E+01 1.7581E+01 3.7806E-01 3.7806E-01 3.7806E-01 9.6970E-04 1.7643E+01 1.7643E+01 1.7643E+01 3.7873E-01 3.7873E-01 3.7873E-01 9.8990E-04 1.7709E+01 1.7709E+01 1.7709E+01 3.7944E-01 3.7944E-01 3.7944E-01 1.0101E-03 1.7779E+01 1.7779E+01 1.7779E+01 3.8020E-01 3.8020E-01 3.8020E-01 1.0303E-03 1.7855E+01 1.7855E+01 1.7855E+01 3.8101E-01 3.8101E-01 3.8101E-01 1.0505E-03 1.7936E+01 1.7936E+01 1.7936E+01 3.8188E-01 3.8188E-01 3.8188E-01 1.0707E-03 1.8024E+01 1.8024E+01 1.8024E+01 3.8281E-01 3.8281E-01 3.8281E-01 1.0909E-03 1.8119E+01 1.8119E+01 1.8119E+01 3.8381E-01 3.8381E-01 3.8381E-01 1.1111E-03 1.8221E+01 1.8221E+01 1.8221E+01 3.8489E-01 3.8489E-01 3.8489E-01 1.1313E-03 1.8333E+01 1.8333E+01 1.8333E+01 3.8606E-01 3.8606E-01 3.8606E-01 1.1515E-03 1.8454E+01 1.8454E+01 1.8454E+01 3.8732E-01 3.8732E-01 3.8732E-01 1.1717E-03 1.8587E+01 1.8587E+01 1.8587E+01 3.8868E-01 3.8868E-01 3.8868E-01 1.1919E-03 1.8733E+01 1.8733E+01 1.8733E+01 3.9017E-01 3.9017E-01 3.9017E-01 1.2121E-03 1.8894E+01 1.8894E+01 1.8894E+01 3.9180E-01 3.9180E-01 3.9180E-01 1.2323E-03 1.9072E+01 1.9072E+01 1.9072E+01 3.9358E-01 3.9358E-01 3.9358E-01 1.2525E-03 1.9269E+01 1.9269E+01 1.9269E+01 3.9554E-01 3.9554E-01 3.9554E-01 1.2727E-03 1.9491E+01 1.9491E+01 1.9491E+01 3.9771E-01 3.9771E-01 3.9771E-01 1.2929E-03 1.9739E+01 1.9739E+01 1.9739E+01 4.0012E-01 4.0012E-01 4.0012E-01 1.3131E-03 2.0022E+01 2.0022E+01 2.0022E+01 4.0281E-01 4.0281E-01 4.0281E-01 1.3333E-03 2.0344E+01 2.0344E+01 2.0344E+01 4.0584E-01 4.0584E-01 4.0584E-01 1.3535E-03 2.0716E+01 2.0716E+01 2.0716E+01 4.0926E-01 4.0926E-01 4.0926E-01 1.3737E-03 2.1149E+01 2.1149E+01 2.1149E+01 4.1317E-01 4.1317E-01 4.1317E-01 1.3939E-03 2.1660E+01 2.1660E+01 2.1660E+01 4.1767E-01 4.1767E-01 4.1767E-01 1.4141E-03 2.2272E+01 2.2272E+01 2.2272E+01 4.2290E-01 4.2290E-01 4.2290E-01 1.4343E-03 2.3018E+01 2.3018E+01 2.3018E+01 4.2907E-01 4.2907E-01 4.2907E-01 1.4545E-03 2.3946E+01 2.3946E+01 2.3946E+01 4.3644E-01 4.3644E-01 4.3644E-01 1.4747E-03 2.5132E+01 2.5132E+01 2.5132E+01 4.4542E-01 4.4542E-01 4.4542E-01 1.4949E-03 2.6701E+01 2.6701E+01 2.6701E+01 4.5658E-01 4.5658E-01 4.5658E-01 1.5152E-03 2.8873E+01 2.8873E+01 2.8873E+01 4.7086E-01 4.7086E-01 4.7086E-01 1.5354E-03 3.2079E+01 3.2079E+01 3.2079E+01 4.8982E-01 4.8982E-01 4.8982E-01 1.5556E-03 3.7283E+01 3.7283E+01 3.7283E+01 5.1631E-01 5.1631E-01 5.1631E-01 1.5758E-03 4.7197E+01 4.7197E+01 4.7197E+01 5.5632E-01 5.5632E-01 5.5632E-01 1.5960E-03 7.3487E+01 7.3487E+01 7.3487E+01 6.2579E-01 6.2579E-01 6.2579E-01 1.6162E-03 3.4883E+02 3.4883E+02 3.4883E+02 8.0705E-01 8.0705E-01 8.0705E-01 1.6364E-03 -7.3914E+01 -7.3914E+01 -7.3914E+01 1.0000E+00 1.0000E+00 1.0000E+00 1.6566E-03 -2.4020E+01 -2.4020E+01 -2.4020E+01 1.0000E+00 1.0000E+00 1.0000E+00 1.6768E-03 -9.9084E+00 -9.9084E+00 -9.9084E+00 1.0000E+00 1.0000E+00 1.0000E+00 1.6970E-03 -3.2474E+00 -3.2474E+00 -3.2474E+00 1.0000E+00 1.0000E+00 1.0000E+00 1.7172E-03 6.3065E-01 6.3065E-01 6.3065E-01 1.3166E-02 1.3166E-02 1.3166E-02 1.7374E-03 3.1680E+00 3.1680E+00 3.1680E+00 7.8707E-02 7.8707E-02 7.8707E-02 1.7576E-03 4.9571E+00 4.9571E+00 4.9571E+00 1.4450E-01 1.4450E-01 1.4450E-01 1.7778E-03 6.2863E+00 6.2863E+00 6.2863E+00 1.8469E-01 1.8469E-01 1.8469E-01 1.7980E-03 7.3124E+00 7.3124E+00 7.3124E+00 2.1166E-01 2.1166E-01 2.1166E-01 1.8182E-03 8.1284E+00 8.1284E+00 8.1284E+00 2.3103E-01 2.3103E-01 2.3103E-01 1.8384E-03 8.7927E+00 8.7927E+00 8.7927E+00 2.4564E-01 2.4564E-01 2.4564E-01 1.8586E-03 9.3439E+00 9.3439E+00 9.3439E+00 2.5705E-01 2.5705E-01 2.5705E-01 1.8788E-03 9.8085E+00 9.8085E+00 9.8085E+00 2.6621E-01 2.6621E-01 2.6621E-01 1.8990E-03 1.0205E+01 1.0205E+01 1.0205E+01 2.7373E-01 2.7373E-01 2.7373E-01 1.9192E-03 1.0548E+01 1.0548E+01 1.0548E+01 2.8002E-01 2.8002E-01 2.8002E-01 1.9394E-03 1.0848E+01 1.0848E+01 1.0848E+01 2.8536E-01 2.8536E-01 2.8536E-01 1.9596E-03 1.1111E+01 1.1111E+01 1.1111E+01 2.8994E-01 2.8994E-01 2.8994E-01 1.9798E-03 1.1345E+01 1.1345E+01 1.1345E+01 2.9392E-01 2.9392E-01 2.9392E-01 2.0000E-03 1.1553E+01 1.1553E+01 1.1553E+01 2.9741E-01 2.9741E-01 2.9741E-01 ================================================================================ Treat the second list of vectors Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 1.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03 1.713190E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02 - 3.760017E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 0.00000000E+00 -2.32020398E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 -2.32020414E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 -2.32020398E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -2.32020414E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 2.32020400E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 2.32020414E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.620427E-03 - 1 0.00000000E+00 0.00000000E+00 3.86630696E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 -1.39237441E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.620427E-03 - 1 0.00000000E+00 3.86630696E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -1.39237441E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 1.713190E-03 ; 1 3.86630695E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -1.39237442E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 1.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03 1.713190E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02 - 3.760017E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 0.00000000E+00 -2.32020398E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 -2.32020414E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 -2.32020399E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -2.32020413E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 2.32020398E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 2.32020414E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.620427E-03 - 1 0.00000000E+00 0.00000000E+00 -3.86630696E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 1.39237441E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.620427E-03 - 1 3.86630696E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -1.39237441E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 1.713190E-03 ; 1 0.00000000E+00 3.86630695E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 -1.39237442E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 0.00000 1.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03 1.713190E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02 - 3.760017E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 0.00000000E+00 -2.32020399E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 0.00000000E+00 -2.32020413E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 2.32020398E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 2.32020414E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 2.32020398E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 2.32020414E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.620427E-03 - 1 4.27070346E-07 -3.86630694E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -1.53800986E-07 1.39237441E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.620427E-03 - 1 3.86630694E-03 4.27070346E-07 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -1.39237441E-03 -1.53800986E-07 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 1.713190E-03 ; 1 0.00000000E+00 0.00000000E+00 3.86630695E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -1.39237442E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Generalized Lyddane-Sachs-Teller relation at zero frequency : Direction Dielectric constant 1.00000 0.00000 0.00000 16.66342787 0.00000 1.00000 0.00000 16.66342787 0.00000 0.00000 1.00000 16.66342787 - - Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2 ================================================================================ +Total cpu time 0.162 and wall time 0.179 sec anaddb : the run completed succesfully.