mirror of https://github.com/abinit/abinit.git
380 lines
18 KiB
Plaintext
380 lines
18 KiB
Plaintext
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.Version 7.7.1 of ANADDB
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.(MPI version, prepared for a x86_64_linux_gnu4.7 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 24 Feb 2014.
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- ( at 00h54 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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elphflag 1
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Miscellaneous information :
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eivec 1
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asr 2
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chneut 0
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Interatomic Force Constants Inputs :
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dipdip 0
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ifcana 1
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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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Elphon calculation will be carried out
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elphsmear 0.100000E-01
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a2fsmear 0.200000E-04
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mustar 0.100000E-01
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nqpath 12
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qpath
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0.333333E+00 0.333333E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.000000E+00
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0.500000E+00 0.000000E+00 0.000000E+00
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0.333333E+00 0.333333E+00 0.000000E+00
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0.333333E+00 0.333333E+00 0.500000E+00
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0.000000E+00 0.000000E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.500000E+00
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0.333333E+00 0.333333E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.500000E+00
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telphint 1
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Smeared weight integration for elphon
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Elphon: extra electrons per unit cell = 0.100000E+00
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kptrlatt 4 0 0 0 4 0 0 0 4
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Will keep band dependency in gkk in memory.
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WARNING: the memory requirements will be multiplied by nbands**2 !!!
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First list of wavevector (reduced coord.) :
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nph1l 2
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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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Phonon displacements will be output, frozen into supercells
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Chosen amplitude of frozen displacements = 0.1000000000E+02
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Phonon band structure files, with atomic projections, will be output
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Chosen atoms for projection =
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1 2
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================================================================================
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read the DDB information and perform some checks
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-begin at tcpu 0.037 and twall 0.036 sec
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
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R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
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R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
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Unit cell volume ucvol= 2.3843101E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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Now the whole DDB is in central memory
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.038 and twall 0.038 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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================================================================================
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Properties based on electron-phonon coupling
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 6 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 6 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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The set of symmetries contains only one element for this perturbation.
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The set of symmetries contains only one element for this perturbation.
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Found 6 symmetries that leave the perturbation invariant.
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The set of symmetries contains only one element for this perturbation.
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The set of symmetries contains only one element for this perturbation.
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Found 6 symmetries that leave the perturbation invariant.
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The set of symmetries contains only one element for this perturbation.
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The set of symmetries contains only one element for this perturbation.
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Found 2 symmetries that leave the perturbation invariant.
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The set of symmetries contains only one element for this perturbation.
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The set of symmetries contains only one element for this perturbation.
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Found 2 symmetries that leave the perturbation invariant.
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Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
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Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.409904E-03 1.020668E-05 5.930617E-02
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2 1.740166E-03 1.379977E-05 5.263624E-02
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3 1.758229E-03 7.663530E-06 2.863334E-02
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4 1.761928E-03 7.516397E-06 2.796583E-02
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5 1.894027E-03 1.667911E-05 5.370255E-02
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6 2.138200E-03 1.160321E-05 2.931405E-02
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Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 6.435919E-16 0.000000E+00
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2 0.000000E+00 3.067990E-08 0.000000E+00
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3 0.000000E+00 3.067990E-08 0.000000E+00
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4 1.049696E-03 3.227598E-05 3.383351E-01
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5 1.049696E-03 3.227598E-05 3.383350E-01
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6 2.778532E-03 2.326062E-06 3.480044E-03
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Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 9.956626E-04 7.274386E-06 8.475517E-02
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2 1.330052E-03 8.209926E-06 5.360392E-02
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3 1.660483E-03 9.524490E-06 3.989945E-02
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4 2.079686E-03 7.826926E-06 2.090211E-02
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5 2.147570E-03 2.043625E-05 5.118007E-02
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6 2.355010E-03 1.423201E-05 2.963979E-02
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Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.409904E-03 1.020668E-05 5.930617E-02
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2 1.740166E-03 1.379977E-05 5.263624E-02
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3 1.758229E-03 7.663530E-06 2.863334E-02
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4 1.761928E-03 7.516397E-06 2.796583E-02
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5 1.894027E-03 1.667911E-05 5.370255E-02
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6 2.138200E-03 1.160321E-05 2.931405E-02
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Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.657801E-04 1.217259E-05 2.397558E-01
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2 7.657802E-04 1.253247E-05 2.468441E-01
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3 1.699571E-03 1.573018E-05 6.289982E-02
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4 1.699571E-03 1.713238E-05 6.850678E-02
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5 2.339809E-03 1.266330E-05 2.671655E-02
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6 2.339809E-03 1.298350E-05 2.739209E-02
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Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.134321E-04 1.862883E-05 4.227410E-01
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2 7.134321E-04 1.849309E-05 4.196608E-01
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3 7.134322E-04 1.795307E-05 4.074062E-01
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4 7.134322E-04 1.839649E-05 4.174687E-01
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5 1.797700E-03 4.928914E-06 1.761615E-02
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6 1.797700E-03 4.208278E-06 1.504057E-02
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Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.137077E-03 1.044756E-05 9.333174E-02
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2 1.137077E-03 1.092012E-05 9.755324E-02
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3 1.281754E-03 1.316833E-05 9.257964E-02
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4 1.281754E-03 1.292106E-05 9.084124E-02
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5 2.515384E-03 1.799361E-05 3.284762E-02
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6 2.515384E-03 1.780413E-05 3.250171E-02
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Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.657801E-04 1.217259E-05 2.397558E-01
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2 7.657802E-04 1.253247E-05 2.468441E-01
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3 1.699571E-03 1.573018E-05 6.289982E-02
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4 1.699571E-03 1.713238E-05 6.850678E-02
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5 2.339809E-03 1.266330E-05 2.671655E-02
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6 2.339809E-03 1.298350E-05 2.739209E-02
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Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.137077E-03 1.044756E-05 9.333174E-02
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2 1.137077E-03 1.092012E-05 9.755324E-02
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3 1.281754E-03 1.316833E-05 9.257964E-02
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4 1.281754E-03 1.292106E-05 9.084124E-02
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5 2.515384E-03 1.799361E-05 3.284762E-02
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6 2.515384E-03 1.780413E-05 3.250171E-02
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Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 9.956626E-04 7.274386E-06 8.475517E-02
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2 1.330052E-03 8.209926E-06 5.360392E-02
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3 1.660483E-03 9.524490E-06 3.989945E-02
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4 2.079686E-03 7.826926E-06 2.090211E-02
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5 2.147570E-03 2.043625E-05 5.118007E-02
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6 2.355010E-03 1.423201E-05 2.963979E-02
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Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 6.435919E-16 0.000000E+00
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2 0.000000E+00 3.067990E-08 0.000000E+00
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3 0.000000E+00 3.067990E-08 0.000000E+00
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4 1.049696E-03 3.227598E-05 3.383351E-01
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5 1.049696E-03 3.227598E-05 3.383350E-01
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6 2.778532E-03 2.326062E-06 3.480044E-03
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Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.134321E-04 1.862883E-05 4.227410E-01
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2 7.134321E-04 1.849309E-05 4.196608E-01
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3 7.134322E-04 1.795307E-05 4.074062E-01
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4 7.134322E-04 1.839649E-05 4.174687E-01
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5 1.797700E-03 4.928914E-06 1.761615E-02
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6 1.797700E-03 4.208278E-06 1.504057E-02
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: lambda <omega^2> = 8.688975E-07
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mka2f: lambda <omega^3> = 1.377640E-09
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mka2f: lambda <omega^4> = 2.445175E-12
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mka2f: lambda <omega^5> = 4.699287E-15
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mka2f: isotropic lambda = 6.013080E-01
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mka2f: omegalog = 9.324010E-04 (Ha) 2.944286E+02 (Kelvin)
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mka2f: input mustar = 1.000000E-02
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-mka2f: MacMillan Tc = 4.565765E-05 (Ha) 1.441753E+01 (Kelvin)
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================================================================================
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Treat the first list of vectors
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-begin at tcpu 579.277 and twall 579.352 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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0.000000E+00 0.000000E+00 0.000000E+00 1.049696E-03 1.049696E-03
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2.778532E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 2.303815E+02 2.303816E+02
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- 6.098173E+02
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Eigendisplacements
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(will be given, for each mode : in cartesian coordinates
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for each atom the real part of the displacement vector,
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then the imaginary part of the displacement vector)
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Mode number 1 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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; 1 0.00000000E+00 0.00000000E+00 2.39346938E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 2.39346938E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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; 1 0.00000000E+00 -2.39346937E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 -2.39346939E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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; 1 2.39346940E-03 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 2.39346941E-03 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 4 Energy 1.049696E-03
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; 1 9.13293185E-05 -2.39172632E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 -9.13293173E-05 2.39172630E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 1.049696E-03
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; 1 2.39172632E-03 9.13293201E-05 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 -2.39172630E-03 -9.13293157E-05 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 6 Energy 2.778532E-03
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; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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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 -3.0 1.0 -1.0 2.0 -2.0 1.0 -1.0 0.0 0.0 1.0 -1.0 -1.0 1.0 1.0 -1.0
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0.0 0.0 1.0 -1.0 2.0 -2.0 1.0 -1.0
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Symmetry characters of vibration mode # 4
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degenerate with vibration mode # 5
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2.0 2.0 -0.0 -0.0 -1.0 -1.0 0.0 0.0 -1.0 -1.0 0.0 0.0 2.0 2.0 -0.0 -0.0
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-1.0 -1.0 0.0 0.0 -1.0 -1.0 0.0 0.0
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Symmetry characters of vibration mode # 6
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1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0
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1.0 1.0 -1.0 -1.0 -1.0 -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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9.956626E-04 1.330052E-03 1.660483E-03 2.079686E-03 2.147570E-03
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2.355010E-03
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Phonon frequencies in cm-1 :
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- 2.185227E+02 2.919126E+02 3.644339E+02 4.564382E+02 4.713370E+02
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- 5.168649E+02
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Eigendisplacements
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(will be given, for each mode : in cartesian coordinates
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for each atom the real part of the displacement vector,
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then the imaginary part of the displacement vector)
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Mode number 1 Energy 9.956626E-04
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; 1 1.19672088E-03 -2.07281327E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 1.19672087E-03 -2.07281332E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy 1.330052E-03
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; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 2.39346940E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.660483E-03
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; 1 1.19669672E-03 -2.07282726E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -1.19669668E-03 2.07282724E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 2.079686E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 2.39346940E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 2.147570E-03
|
|
; 1 2.07282728E-03 1.19669674E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -2.07282722E-03 -1.19669666E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 2.355010E-03
|
|
; 1 2.07281325E-03 1.19672086E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 2.07281334E-03 1.19672089E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 579.3 wall= 579.4
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 579.281 and wall time 579.356 sec
|
|
|
|
anaddb : the run completed succesfully.
|