mirror of https://github.com/abinit/abinit.git
370 lines
19 KiB
Plaintext
370 lines
19 KiB
Plaintext
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.Version 6.11.2 of ANADDB
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.(MPI version, prepared for a x86_64_linux_gnu4.6 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Mon 12 Dec 2011.
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- ( at 15h 0 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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dieflag 2
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ifcflag 1
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Miscellaneous information :
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asr 1
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Interatomic Force Constants Inputs :
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dipdip 1
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ifcana 0
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ifcout 0
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Description of grid 1 :
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brav 1
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 4
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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================================================================================
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read the DDB information and perform some checks
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-begin at tcpu 0.052 and twall 0.053 sec
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.5589000 0.0000000 0.0000000 G(1)= 0.1322944 0.0000000 0.0000000
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R(2)= 0.0000000 7.5589000 0.0000000 G(2)= 0.0000000 0.1322944 0.0000000
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R(3)= 0.0000000 0.0000000 7.5589000 G(3)= 0.0000000 0.0000000 0.1322944
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Unit cell volume ucvol= 4.3189264E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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Now the whole DDB is in central memory
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================================================================================
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Dielectric Tensor and Effective Charges
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-begin at tcpu 0.077 and twall 0.077 sec
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 0.012174 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 0.012174 0.000000
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2 3 0.000000 0.000000
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3 1 0.000000 0.000000
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3 2 0.000000 0.000000
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3 3 0.012174 0.000000
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Effective charge tensors after
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imposition of the charge neutrality,
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and eventual restriction to some part :
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atom displacement
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1 1 2.736512E+00 -4.490613E-11 -9.745152E-12
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1 2 -9.745152E-12 2.736512E+00 -4.490613E-11
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1 3 -4.490613E-11 -9.745152E-12 2.736512E+00
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2 1 7.320903E+00 -2.758278E-10 8.224982E-10
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2 2 8.224982E-10 7.320903E+00 -2.758278E-10
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2 3 -2.758278E-10 8.224982E-10 7.320903E+00
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3 1 -2.137886E+00 -1.926802E-10 -3.709077E-10
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3 2 -6.087897E-11 -2.137886E+00 2.018022E-10
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3 3 3.116119E-10 -3.809664E-10 -5.781644E+00
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4 1 -2.137886E+00 2.018022E-10 -6.087897E-11
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4 2 -3.809664E-10 -5.781644E+00 3.116119E-10
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4 3 -1.926802E-10 -3.709077E-10 -2.137886E+00
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5 1 -5.781644E+00 3.116119E-10 -3.809664E-10
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5 2 -3.709077E-10 -2.137886E+00 -1.926802E-10
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5 3 2.018022E-10 -6.087897E-11 -2.137886E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.078 and twall 0.078 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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The interatomic forces have been obtained
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 1
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Mode number. tot**2 SR**2 LR**2
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1 -48119.7458 679373.7099 -727493.4556
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2 -48119.7402 679373.7088 -727493.4490
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3 -48119.7341 679373.6935 -727493.4275
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4 0.0000 0.0000 0.0000
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5 0.0000 0.0000 0.0000
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6 0.0000 0.0000 0.0000
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7 27444.8924 22322.2962 5122.5962
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8 27444.8926 22322.2949 5122.5978
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9 27444.8934 22322.2952 5122.5983
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10 79013.2316 -25498.3915 104511.6230
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11 79013.2354 -25498.3877 104511.6230
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12 79013.2392 -25498.3839 104511.6230
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13 205529.2361 208824.2590 -3295.0229
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14 205529.2390 208824.2622 -3295.0232
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15 205529.2452 208824.3015 -3295.0563
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 2
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Mode number. tot**2 SR**2 LR**2
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1 -80502.7213 631369.2436 -711871.9649
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2 -80502.6840 631369.2808 -711871.9648
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3 702.4325 -3116.0804 3818.5129
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4 702.4325 -3116.0804 3818.5129
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5 6159.7352 8555.8717 -2396.1365
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6 868.6575 1022.0434 -153.3858
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7 868.6496 1022.0354 -153.3858
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8 1259.4178 105381.3601 -104121.9422
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9 53745.7111 -56889.0841 110634.7952
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10 7109.0991 -106802.0641 113911.1632
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11 7109.0992 -106802.0640 113911.1632
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12 125018.0511 174647.8252 -49629.7741
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13 125018.0933 174647.8675 -49629.7741
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14 201798.1586 -42185.5317 243983.6903
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15 108255.8366 495050.2038 -386794.3672
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 3
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Mode number. tot**2 SR**2 LR**2
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1 -80502.6839 631369.2810 -711871.9648
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2 -80502.7215 631369.2434 -711871.9648
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3 702.4325 -3116.0804 3818.5129
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4 702.4325 -3116.0804 3818.5129
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5 6159.7352 8555.8717 -2396.1365
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6 868.6486 1022.0345 -153.3858
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7 868.6585 1022.0443 -153.3858
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8 1259.4178 105381.3601 -104121.9422
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9 53745.7111 -56889.0841 110634.7952
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10 7109.0991 -106802.0642 113911.1632
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11 7109.0992 -106802.0640 113911.1632
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12 125018.1007 174647.8748 -49629.7741
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13 125018.0437 174647.8179 -49629.7741
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14 201798.1586 -42185.5317 243983.6903
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15 108255.8366 495050.2038 -386794.3672
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 4
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Mode number. tot**2 SR**2 LR**2
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1 -83035.3669 562340.9348 -645376.3017
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2 -0.0001 -3059.6788 3059.6787
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3 -16617.4724 -3083.4137 -13534.0588
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4 -12764.5994 769.4593 -13534.0588
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5 -82128.5915 -171834.5887 89705.9972
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6 31710.3862 45445.7901 -13735.4039
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7 31938.6222 45674.0261 -13735.4039
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8 -40287.6672 205242.4163 -245530.0835
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9 -0.0017 -113097.0867 113097.0850
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10 -0.0016 -113097.0867 113097.0850
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11 -170604.7961 685128.5638 -855733.3599
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12 108149.2546 64712.5153 43436.7393
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13 106415.9427 62979.2034 43436.7393
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14 82128.6023 -95965.6053 178094.2076
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15 170604.8070 379898.5266 -209293.7196
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 5
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Mode number. tot**2 SR**2 LR**2
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1 -80502.7008 631369.2640 -711871.9648
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2 -80502.7045 631369.2604 -711871.9649
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3 702.4325 -3116.0804 3818.5129
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4 702.4325 -3116.0804 3818.5129
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5 6159.7352 8555.8717 -2396.1365
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6 868.6516 1022.0375 -153.3858
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7 868.6555 1022.0414 -153.3858
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8 1259.4178 105381.3601 -104121.9422
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9 53745.7111 -56889.0841 110634.7952
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10 7109.0994 -106802.0638 113911.1632
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11 7109.0989 -106802.0644 113911.1632
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12 125018.1006 174647.8748 -49629.7741
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13 125018.0437 174647.8179 -49629.7741
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14 201798.1586 -42185.5317 243983.6903
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15 108255.8366 495050.2038 -386794.3672
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 6
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Mode number. tot**2 SR**2 LR**2
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1 -83035.3669 562340.9348 -645376.3017
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2 -0.0001 -3059.6788 3059.6787
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3 -33408.0614 -19874.0026 -13534.0588
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4 4025.9896 17560.0483 -13534.0588
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5 -82128.5915 -171834.5887 89705.9972
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6 28947.5854 42682.9893 -13735.4039
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7 34701.4230 48436.8269 -13735.4039
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8 -40287.6672 205242.4163 -245530.0835
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9 -0.0016 -113097.0867 113097.0850
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10 -0.0017 -113097.0867 113097.0850
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11 -170604.7961 685128.5638 -855733.3599
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12 115901.9936 72465.2543 43436.7393
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13 98663.2037 55226.4644 43436.7393
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14 82128.6023 -95965.6053 178094.2076
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15 170604.8070 379898.5266 -209293.7196
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 7
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Mode number. tot**2 SR**2 LR**2
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1 -83035.3669 562340.9348 -645376.3017
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2 -0.0001 -3059.6788 3059.6787
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3 -15186.9170 -1652.8582 -13534.0588
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4 -14195.1549 -661.0961 -13534.0588
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5 -82128.5915 -171834.5887 89705.9972
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6 31824.5152 45559.9191 -13735.4039
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7 31824.4932 45559.8971 -13735.4039
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8 -40287.6672 205242.4163 -245530.0835
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9 -0.0031 -113097.0881 113097.0850
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10 -0.0002 -113097.0853 113097.0850
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11 -170604.7961 685128.5638 -855733.3599
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12 107282.5987 63845.8594 43436.7393
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13 107282.5986 63845.8593 43436.7393
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14 82128.6023 -95965.6053 178094.2076
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15 170604.8070 379898.5266 -209293.7196
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Long-Range/Short-Range decomposed phonon freq. (cm-1)**2
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at wavevector number: 8
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Mode number. tot**2 SR**2 LR**2
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1 -3.8866 -5527.2849 5523.3984
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2 -3.8863 -5527.2847 5523.3984
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3 -3.8866 -5527.2850 5523.3984
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4 -68678.7944 -158183.7641 89504.9696
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5 -69612.5792 -159117.5488 89504.9696
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6 -68759.7708 -158264.7404 89504.9696
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7 -138560.7845 718642.8192 -857203.6037
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8 -138560.7813 718642.8224 -857203.6037
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9 0.0000 151924.5333 -151924.5332
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10 0.0000 151924.5333 -151924.5333
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11 -0.0000 151924.5332 -151924.5332
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12 69047.5861 -95562.4333 164610.0194
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13 69386.3875 -95223.6319 164610.0194
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14 68628.8395 -95981.1799 164610.0194
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15 277121.5733 312400.7863 -35279.2130
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================================================================================
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Treat the first list of vectors
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-begin at tcpu 0.171 and twall 0.171 sec
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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-9.994874E-04 -9.994874E-04 -9.994873E-04 0.000000E+00 0.000000E+00
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0.000000E+00 7.548253E-04 7.548253E-04 7.548253E-04 1.280754E-03
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1.280754E-03 1.280754E-03 2.065630E-03 2.065630E-03 2.065630E-03
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Phonon frequencies in cm-1 :
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- -2.193621E+02 -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00
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- 0.000000E+00 1.656650E+02 1.656650E+02 1.656650E+02 2.810929E+02
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- 2.810929E+02 2.810929E+02 4.533533E+02 4.533533E+02 4.533533E+02
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Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
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For each vibration mode, or group of modes if degenerate,
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the characters are given for each symmetry operation (see the list in the log file).
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Symmetry characters of vibration mode # 1
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degenerate with vibration modes # 2 to 3
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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
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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
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-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
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Symmetry characters of vibration mode # 4
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degenerate with vibration modes # 5 to 6
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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
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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
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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
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Symmetry characters of vibration mode # 7
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degenerate with vibration modes # 8 to 9
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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
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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
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-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
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Symmetry characters of vibration mode # 10
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degenerate with vibration modes # 11 to 12
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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
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-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
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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
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Symmetry characters of vibration mode # 13
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degenerate with vibration modes # 14 to 15
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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
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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
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-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
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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
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Phonon energies in Hartree :
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-8.623533E-04 -8.623533E-04 4.733384E-04 4.733384E-04 6.659872E-04
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8.828515E-04 8.828515E-04 1.185642E-03 1.466282E-03 1.503220E-03
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1.503220E-03 1.919837E-03 1.919837E-03 2.353872E-03 2.855262E-03
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Phonon frequencies in cm-1 :
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- -1.892647E+02 -1.892647E+02 1.038858E+02 1.038858E+02 1.461673E+02
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- 1.937635E+02 1.937635E+02 2.602184E+02 3.218118E+02 3.299186E+02
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- 3.299186E+02 4.213555E+02 4.213555E+02 5.166152E+02 6.266576E+02
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
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Phonon energies in Hartree :
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-7.616279E-04 4.676215E-04 4.735931E-04 4.735931E-04 9.478701E-04
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1.227972E-03 1.227972E-03 1.518586E-03 1.569357E-03 1.569357E-03
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1.614003E-03 1.982981E-03 1.982981E-03 2.075685E-03 3.112649E-03
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Phonon frequencies in cm-1 :
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- -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
|
|
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
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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
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|
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
|
|
|
|
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|
================================================================================
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|
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+Total cpu time 0.202 and wall time 0.202 sec
|
|
|
|
anaddb : the run completed succesfully.
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