.Version 6.11.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu4.6 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 : Mon 12 Dec 2011. - ( at 15h 0 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : dieflag 2 ifcflag 1 Miscellaneous information : asr 1 Interatomic Force Constants Inputs : dipdip 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 2 2 2 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 4 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.052 and twall 0.053 sec Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.5589000 0.0000000 0.0000000 G(1)= 0.1322944 0.0000000 0.0000000 R(2)= 0.0000000 7.5589000 0.0000000 G(2)= 0.0000000 0.1322944 0.0000000 R(3)= 0.0000000 0.0000000 7.5589000 G(3)= 0.0000000 0.0000000 0.1322944 Unit cell volume ucvol= 4.3189264E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Now the whole DDB is in central memory ================================================================================ Dielectric Tensor and Effective Charges -begin at tcpu 0.077 and twall 0.077 sec 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 0.012174 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 0.012174 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.012174 0.000000 Effective charge tensors after imposition of the charge neutrality, and eventual restriction to some part : atom displacement 1 1 2.736512E+00 -4.490613E-11 -9.745152E-12 1 2 -9.745152E-12 2.736512E+00 -4.490613E-11 1 3 -4.490613E-11 -9.745152E-12 2.736512E+00 2 1 7.320903E+00 -2.758278E-10 8.224982E-10 2 2 8.224982E-10 7.320903E+00 -2.758278E-10 2 3 -2.758278E-10 8.224982E-10 7.320903E+00 3 1 -2.137886E+00 -1.926802E-10 -3.709077E-10 3 2 -6.087897E-11 -2.137886E+00 2.018022E-10 3 3 3.116119E-10 -3.809664E-10 -5.781644E+00 4 1 -2.137886E+00 2.018022E-10 -6.087897E-11 4 2 -3.809664E-10 -5.781644E+00 3.116119E-10 4 3 -1.926802E-10 -3.709077E-10 -2.137886E+00 5 1 -5.781644E+00 3.116119E-10 -3.809664E-10 5 2 -3.709077E-10 -2.137886E+00 -1.926802E-10 5 3 2.018022E-10 -6.087897E-11 -2.137886E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.078 and twall 0.078 sec Homogeneous q point set in the B.Z. Grid q points : 8 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 8) 5.00000000E-01 5.00000000E-01 5.00000000E-01 The interatomic forces have been obtained Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 1 Mode number. tot**2 SR**2 LR**2 1 -48119.7458 679373.7099 -727493.4556 2 -48119.7402 679373.7088 -727493.4490 3 -48119.7341 679373.6935 -727493.4275 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 27444.8924 22322.2962 5122.5962 8 27444.8926 22322.2949 5122.5978 9 27444.8934 22322.2952 5122.5983 10 79013.2316 -25498.3915 104511.6230 11 79013.2354 -25498.3877 104511.6230 12 79013.2392 -25498.3839 104511.6230 13 205529.2361 208824.2590 -3295.0229 14 205529.2390 208824.2622 -3295.0232 15 205529.2452 208824.3015 -3295.0563 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 2 Mode number. tot**2 SR**2 LR**2 1 -80502.7213 631369.2436 -711871.9649 2 -80502.6840 631369.2808 -711871.9648 3 702.4325 -3116.0804 3818.5129 4 702.4325 -3116.0804 3818.5129 5 6159.7352 8555.8717 -2396.1365 6 868.6575 1022.0434 -153.3858 7 868.6496 1022.0354 -153.3858 8 1259.4178 105381.3601 -104121.9422 9 53745.7111 -56889.0841 110634.7952 10 7109.0991 -106802.0641 113911.1632 11 7109.0992 -106802.0640 113911.1632 12 125018.0511 174647.8252 -49629.7741 13 125018.0933 174647.8675 -49629.7741 14 201798.1586 -42185.5317 243983.6903 15 108255.8366 495050.2038 -386794.3672 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 3 Mode number. tot**2 SR**2 LR**2 1 -80502.6839 631369.2810 -711871.9648 2 -80502.7215 631369.2434 -711871.9648 3 702.4325 -3116.0804 3818.5129 4 702.4325 -3116.0804 3818.5129 5 6159.7352 8555.8717 -2396.1365 6 868.6486 1022.0345 -153.3858 7 868.6585 1022.0443 -153.3858 8 1259.4178 105381.3601 -104121.9422 9 53745.7111 -56889.0841 110634.7952 10 7109.0991 -106802.0642 113911.1632 11 7109.0992 -106802.0640 113911.1632 12 125018.1007 174647.8748 -49629.7741 13 125018.0437 174647.8179 -49629.7741 14 201798.1586 -42185.5317 243983.6903 15 108255.8366 495050.2038 -386794.3672 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 4 Mode number. tot**2 SR**2 LR**2 1 -83035.3669 562340.9348 -645376.3017 2 -0.0001 -3059.6788 3059.6787 3 -16617.4724 -3083.4137 -13534.0588 4 -12764.5994 769.4593 -13534.0588 5 -82128.5915 -171834.5887 89705.9972 6 31710.3862 45445.7901 -13735.4039 7 31938.6222 45674.0261 -13735.4039 8 -40287.6672 205242.4163 -245530.0835 9 -0.0017 -113097.0867 113097.0850 10 -0.0016 -113097.0867 113097.0850 11 -170604.7961 685128.5638 -855733.3599 12 108149.2546 64712.5153 43436.7393 13 106415.9427 62979.2034 43436.7393 14 82128.6023 -95965.6053 178094.2076 15 170604.8070 379898.5266 -209293.7196 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 5 Mode number. tot**2 SR**2 LR**2 1 -80502.7008 631369.2640 -711871.9648 2 -80502.7045 631369.2604 -711871.9649 3 702.4325 -3116.0804 3818.5129 4 702.4325 -3116.0804 3818.5129 5 6159.7352 8555.8717 -2396.1365 6 868.6516 1022.0375 -153.3858 7 868.6555 1022.0414 -153.3858 8 1259.4178 105381.3601 -104121.9422 9 53745.7111 -56889.0841 110634.7952 10 7109.0994 -106802.0638 113911.1632 11 7109.0989 -106802.0644 113911.1632 12 125018.1006 174647.8748 -49629.7741 13 125018.0437 174647.8179 -49629.7741 14 201798.1586 -42185.5317 243983.6903 15 108255.8366 495050.2038 -386794.3672 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 6 Mode number. tot**2 SR**2 LR**2 1 -83035.3669 562340.9348 -645376.3017 2 -0.0001 -3059.6788 3059.6787 3 -33408.0614 -19874.0026 -13534.0588 4 4025.9896 17560.0483 -13534.0588 5 -82128.5915 -171834.5887 89705.9972 6 28947.5854 42682.9893 -13735.4039 7 34701.4230 48436.8269 -13735.4039 8 -40287.6672 205242.4163 -245530.0835 9 -0.0016 -113097.0867 113097.0850 10 -0.0017 -113097.0867 113097.0850 11 -170604.7961 685128.5638 -855733.3599 12 115901.9936 72465.2543 43436.7393 13 98663.2037 55226.4644 43436.7393 14 82128.6023 -95965.6053 178094.2076 15 170604.8070 379898.5266 -209293.7196 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 7 Mode number. tot**2 SR**2 LR**2 1 -83035.3669 562340.9348 -645376.3017 2 -0.0001 -3059.6788 3059.6787 3 -15186.9170 -1652.8582 -13534.0588 4 -14195.1549 -661.0961 -13534.0588 5 -82128.5915 -171834.5887 89705.9972 6 31824.5152 45559.9191 -13735.4039 7 31824.4932 45559.8971 -13735.4039 8 -40287.6672 205242.4163 -245530.0835 9 -0.0031 -113097.0881 113097.0850 10 -0.0002 -113097.0853 113097.0850 11 -170604.7961 685128.5638 -855733.3599 12 107282.5987 63845.8594 43436.7393 13 107282.5986 63845.8593 43436.7393 14 82128.6023 -95965.6053 178094.2076 15 170604.8070 379898.5266 -209293.7196 Long-Range/Short-Range decomposed phonon freq. (cm-1)**2 at wavevector number: 8 Mode number. tot**2 SR**2 LR**2 1 -3.8866 -5527.2849 5523.3984 2 -3.8863 -5527.2847 5523.3984 3 -3.8866 -5527.2850 5523.3984 4 -68678.7944 -158183.7641 89504.9696 5 -69612.5792 -159117.5488 89504.9696 6 -68759.7708 -158264.7404 89504.9696 7 -138560.7845 718642.8192 -857203.6037 8 -138560.7813 718642.8224 -857203.6037 9 0.0000 151924.5333 -151924.5332 10 0.0000 151924.5333 -151924.5333 11 -0.0000 151924.5332 -151924.5332 12 69047.5861 -95562.4333 164610.0194 13 69386.3875 -95223.6319 164610.0194 14 68628.8395 -95981.1799 164610.0194 15 277121.5733 312400.7863 -35279.2130 ================================================================================ Treat the first list of vectors -begin at tcpu 0.171 and twall 0.171 sec Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -9.994874E-04 -9.994874E-04 -9.994873E-04 0.000000E+00 0.000000E+00 0.000000E+00 7.548253E-04 7.548253E-04 7.548253E-04 1.280754E-03 1.280754E-03 1.280754E-03 2.065630E-03 2.065630E-03 2.065630E-03 Phonon frequencies in cm-1 : - -2.193621E+02 -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00 - 0.000000E+00 1.656650E+02 1.656650E+02 1.656650E+02 2.810929E+02 - 2.810929E+02 2.810929E+02 4.533533E+02 4.533533E+02 4.533533E+02 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 0.0 0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0 1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 -0.0 -1.0 -1.0 -1.0 -1.0 0.0 -0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 6 3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 0.0 -0.0 -1.0 1.0 1.0 1.0 -0.0 -0.0 1.0 1.0 -1.0 1.0 -0.0 0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 -0.0 0.0 1.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 -0.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 7 degenerate with vibration modes # 8 to 9 3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0 1.0 -1.0 1.0 0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0 -0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 10 degenerate with vibration modes # 11 to 12 3.0 -0.0 -0.0 -1.0 -1.0 -1.0 1.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 -0.0 -0.0 -1.0 -1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 -1.0 -3.0 0.0 0.0 1.0 1.0 1.0 -1.0 -0.0 0.0 -1.0 1.0 1.0 -1.0 0.0 0.0 1.0 1.0 -1.0 -1.0 0.0 -0.0 1.0 -1.0 1.0 Symmetry characters of vibration mode # 13 degenerate with vibration modes # 14 to 15 3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 0.0 1.0 1.0 -1.0 1.0 0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0 -0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 -0.0 0.0 -1.0 1.0 -1.0 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : -8.623533E-04 -8.623533E-04 4.733384E-04 4.733384E-04 6.659872E-04 8.828515E-04 8.828515E-04 1.185642E-03 1.466282E-03 1.503220E-03 1.503220E-03 1.919837E-03 1.919837E-03 2.353872E-03 2.855262E-03 Phonon frequencies in cm-1 : - -1.892647E+02 -1.892647E+02 1.038858E+02 1.038858E+02 1.461673E+02 - 1.937635E+02 1.937635E+02 2.602184E+02 3.218118E+02 3.299186E+02 - 3.299186E+02 4.213555E+02 4.213555E+02 5.166152E+02 6.266576E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000 Phonon energies in Hartree : -7.616279E-04 4.676215E-04 4.735931E-04 4.735931E-04 9.478701E-04 1.227972E-03 1.227972E-03 1.518586E-03 1.569357E-03 1.569357E-03 1.614003E-03 1.982981E-03 1.982981E-03 2.075685E-03 3.112649E-03 Phonon frequencies in cm-1 : - -1.671580E+02 1.026311E+02 1.039417E+02 1.039417E+02 2.080334E+02 - 2.695087E+02 2.695087E+02 3.332911E+02 3.444340E+02 3.444340E+02 - 3.542327E+02 4.352140E+02 4.352140E+02 4.555602E+02 6.831474E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 5.844793E-04 5.844793E-04 5.844793E-04 8.309228E-04 8.309228E-04 8.309228E-04 1.430225E-03 1.430225E-03 1.760080E-03 1.760080E-03 1.760080E-03 1.885762E-03 1.885762E-03 1.885762E-03 3.267291E-03 Phonon frequencies in cm-1 : - 1.282784E+02 1.282784E+02 1.282784E+02 1.823665E+02 1.823665E+02 - 1.823665E+02 3.138981E+02 3.138981E+02 3.862930E+02 3.862930E+02 - 3.862930E+02 4.138769E+02 4.138769E+02 4.138769E+02 7.170874E+02 Electronic dielectric tensor 6.74669080 -0.00000000 -0.00000000 -0.00000000 6.74669080 -0.00000000 -0.00000000 -0.00000000 6.74669080 ================================================================================ +Total cpu time 0.202 and wall time 0.202 sec anaddb : the run completed succesfully.