mirror of https://github.com/abinit/abinit.git
739 lines
31 KiB
Plaintext
739 lines
31 KiB
Plaintext
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.Version 3.0 of PHONONS
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.Copyright (C) 1998-2025 ABINIT group (FB,JB).
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ABINIT 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
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~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 http://www.abinit.org .
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.Starting date : 13 Sep 2024.
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#############################################################################
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######################### ECHO OF INPUT FILE ################################
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#############################################################################
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======================= Define the unitcell =================================
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brav 7 -1
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natom_unitcell 1
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xred_unitcell
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0.0000000000 0.0000000000 0.0000000000
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typat_unitcell 1
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ntypat 1
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amu 238.0289000000
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======================= Define the supercell ================================
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rprimd
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26.0647552000 0.0000000000 0.0000000000
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0.0000000000 26.0647552000 0.0000000000
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0.0000000000 0.0000000000 26.0647552000
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multiplicity
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0.0000000000 4.0000000000 4.0000000000
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4.0000000000 0.0000000000 4.0000000000
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4.0000000000 4.0000000000 0.0000000000
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natom 128
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typat
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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temperature 900.0000000000
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======================= Define computational details ========================
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nstep_max 20
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nstep_min 1
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rcut 13.0300000000
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======================= Optional input variables ============================
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bzpath 5
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Special q-points: G -H -P -G -N -
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use_ideal_positions 1
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enunit 1 (Phonon frequencies in cm-1)
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USE IDEAL POSITIONS TO COMPUTE SPECTRUM
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-Number of processors 1 1
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All quantities are computed from nstep_min= 1
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to nstep_max= 20
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So, the real number of time steps is nstep= 20
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The positions, forces and energies are extracted from the ASCII files: xred.dat, fcart.dat & etot.dat
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#############################################################################
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########################## Computed quantities ##############################
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#############################################################################
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acell_unitcell= 6.5161888000 6.5161888000 6.5161888000
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rprimd_md= 26.0647552000 0.0000000000 0.0000000000
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rprimd_md= 0.0000000000 26.0647552000 0.0000000000
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rprimd_md= 0.0000000000 0.0000000000 26.0647552000
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bravais= 7 -1 1 -1 -1 -1 1 -1 1 1 1
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See the sym.dat file
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#############################################################################
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########################## Q points generation #############################
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#############################################################################
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Generate the BZ path using the Q points given in the input file
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See the qpt.dat file
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#############################################################################
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###### Find the matching between ideal and average positions ###############
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#############################################################################
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Determine ideal positions and distances...
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Compute average positions...
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Search the unitcell basis of atoms in the MD trajectory...
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Compare ideal and average positions using PBC...
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Write the xred_average.xyz file with ideal and average positions...
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Compute cartesian coordinates and forces...
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#############################################################################
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###################### Find the symetry operations ##########################
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#################### (connecting the atoms together) ########################
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#############################################################################
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Search the matrix transformation going from (k) to (i)...
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Search the matrix transformation going from (k,l) to (i,j)...
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See the Indsym*.dat files (if debug)
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#############################################################################
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####### FIRST ORDER : find the number of coefficients #######################
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#############################################################################
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Build the ref1at and Isym1at tables...
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Build the Shell1at datatype...
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Number of shells= 1
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============================================================================
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Shell number: 1
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For atom 1:
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Number of independant coefficients in this shell= 0
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Number of interactions in this shell= 0
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============================================================================
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>>>>>> Total number of coefficients at the first order= 0
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#############################################################################
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###### SECOND ORDER : find the number of coefficients #######################
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#############################################################################
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Build the ref2at and Isym2at tables...
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Build the Shell2at datatype...
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Number of shells= 6
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============================================================================
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Shell number: 1
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Between atom 1 and 1 the distance is= 0.0000000000
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Number of independant coefficients in this shell= 0
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Number of interactions in this shell= 1
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============================================================================
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Shell number: 2
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Between atom 1 and 2 the distance is= 6.5161888000
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Number of independant coefficients in this shell= 2
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Number of interactions in this shell= 6
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============================================================================
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Shell number: 3
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Between atom 1 and 7 the distance is= 5.6431850367
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Number of independant coefficients in this shell= 2
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Number of interactions in this shell= 8
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============================================================================
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Shell number: 4
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Between atom 1 and 8 the distance is= 9.2152825759
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Number of independant coefficients in this shell= 3
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Number of interactions in this shell= 12
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============================================================================
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Shell number: 5
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Between atom 1 and 10 the distance is= 10.8058766564
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Number of independant coefficients in this shell= 4
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Number of interactions in this shell= 24
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============================================================================
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Shell number: 6
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Between atom 1 and 23 the distance is= 11.2863700733
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Number of independant coefficients in this shell= 2
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Number of interactions in this shell= 8
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============================================================================
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>>>>>> Total number of coefficients at the second order= 13
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#############################################################################
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############## Fill the matrices used in the pseudo-inverse #################
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#############################################################################
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Compute the coefficients (at the 1st order) used in the Moore-Penrose...
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------- achieved
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Compute the coefficients (at the 2nd order) used in the Moore-Penrose...
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------- achieved
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#############################################################################
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###################### Compute the constraints ##############################
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########################## At the 1st order #################################
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########################## At the 2nd order #################################
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################## Reduce the number of constraints #########################
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############### (Solve simultaneously all the orders) #######################
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################### And compute the pseudo-inverse ##########################
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#############################################################################
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The problem is solved
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#############################################################################
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#### For each shell, list of coefficients (IFC), number of neighbours... ####
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#############################################################################
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############# List of (first order) IFC for the reference atom= 1
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0.000000 0.000000 0.000000
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#############################################################################
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#### For each shell, list of coefficients (IFC), number of neighbours... ####
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#############################################################################
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############# List of (second order) IFC for the reference atom= 1
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======== NEW SHELL (ishell= 1): There are 1 atoms on this shell at distance= 0.000000
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For jatom= 1 ,with type= 1
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0.026876 0.000000 0.000000
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0.000000 0.026876 0.000000
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0.000000 0.000000 0.026876
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The components of the vector are: 0.000000 0.000000 0.000000
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Trace= 0.080628
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======== NEW SHELL (ishell= 3): There are 8 atoms on this shell at distance= 5.643185
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For jatom= 7 ,with type= 1
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-0.001172 -0.003434 -0.003434
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-0.003434 -0.001172 -0.003434
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-0.003434 -0.003434 -0.001172
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The components of the vector are: 3.258094 3.258094 3.258094
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Trace= -0.003515
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For jatom= 16 ,with type= 1
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-0.001172 0.003434 0.003434
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0.003434 -0.001172 -0.003434
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0.003434 -0.003434 -0.001172
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The components of the vector are: -3.258094 3.258094 3.258094
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Trace= -0.003515
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For jatom= 66 ,with type= 1
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-0.001172 0.003434 -0.003434
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0.003434 -0.001172 0.003434
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-0.003434 0.003434 -0.001172
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The components of the vector are: 3.258094 -3.258094 3.258094
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Trace= -0.003515
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For jatom= 77 ,with type= 1
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-0.001172 -0.003434 0.003434
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-0.003434 -0.001172 0.003434
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0.003434 0.003434 -0.001172
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The components of the vector are: 3.258094 3.258094 -3.258094
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Trace= -0.003515
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For jatom= 83 ,with type= 1
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-0.001172 -0.003434 0.003434
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-0.003434 -0.001172 0.003434
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0.003434 0.003434 -0.001172
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The components of the vector are: -3.258094 -3.258094 3.258094
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Trace= -0.003515
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For jatom= 92 ,with type= 1
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-0.001172 0.003434 -0.003434
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0.003434 -0.001172 0.003434
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-0.003434 0.003434 -0.001172
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The components of the vector are: -3.258094 3.258094 -3.258094
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Trace= -0.003515
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For jatom= 125 ,with type= 1
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-0.001172 0.003434 0.003434
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0.003434 -0.001172 -0.003434
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0.003434 -0.003434 -0.001172
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The components of the vector are: 3.258094 -3.258094 -3.258094
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Trace= -0.003515
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For jatom= 128 ,with type= 1
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-0.001172 -0.003434 -0.003434
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-0.003434 -0.001172 -0.003434
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-0.003434 -0.003434 -0.001172
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The components of the vector are: -3.258094 -3.258094 -3.258094
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Trace= -0.003515
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======== NEW SHELL (ishell= 2): There are 6 atoms on this shell at distance= 6.516189
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For jatom= 2 ,with type= 1
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-0.007527 0.000000 0.000000
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0.000000 0.002550 0.000000
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0.000000 0.000000 0.002550
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The components of the vector are: 6.516189 0.000000 0.000000
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Trace= -0.002427
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For jatom= 4 ,with type= 1
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-0.007527 0.000000 0.000000
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0.000000 0.002550 0.000000
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0.000000 0.000000 0.002550
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The components of the vector are: -6.516189 0.000000 0.000000
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Trace= -0.002427
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For jatom= 5 ,with type= 1
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0.002550 0.000000 0.000000
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0.000000 -0.007527 0.000000
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0.000000 0.000000 0.002550
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The components of the vector are: 0.000000 6.516189 0.000000
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Trace= -0.002427
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For jatom= 6 ,with type= 1
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0.002550 0.000000 0.000000
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0.000000 0.002550 0.000000
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0.000000 0.000000 -0.007527
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The components of the vector are: 0.000000 0.000000 6.516189
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Trace= -0.002427
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For jatom= 37 ,with type= 1
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0.002550 0.000000 0.000000
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0.000000 -0.007527 0.000000
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0.000000 0.000000 0.002550
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The components of the vector are: 0.000000 -6.516189 0.000000
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Trace= -0.002427
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For jatom= 46 ,with type= 1
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0.002550 0.000000 0.000000
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0.000000 0.002550 0.000000
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0.000000 0.000000 -0.007527
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The components of the vector are: 0.000000 0.000000 -6.516189
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Trace= -0.002427
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|
======== NEW SHELL (ishell= 4): There are 12 atoms on this shell at distance= 9.215283
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For jatom= 8 ,with type= 1
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-0.000642 -0.001192 0.000000
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-0.001192 -0.000642 0.000000
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0.000000 0.000000 0.000248
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The components of the vector are: 6.516189 6.516189 0.000000
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Trace= -0.001035
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For jatom= 9 ,with type= 1
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-0.000642 0.000000 -0.001192
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0.000000 0.000248 0.000000
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-0.001192 0.000000 -0.000642
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The components of the vector are: 6.516189 0.000000 6.516189
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Trace= -0.001035
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For jatom= 14 ,with type= 1
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-0.000642 0.001192 0.000000
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0.001192 -0.000642 0.000000
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0.000000 0.000000 0.000248
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The components of the vector are: -6.516189 6.516189 0.000000
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Trace= -0.001035
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For jatom= 15 ,with type= 1
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-0.000642 0.000000 0.001192
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0.000000 0.000248 0.000000
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0.001192 0.000000 -0.000642
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The components of the vector are: -6.516189 0.000000 6.516189
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Trace= -0.001035
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For jatom= 18 ,with type= 1
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0.000248 0.000000 0.000000
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0.000000 -0.000642 -0.001192
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0.000000 -0.001192 -0.000642
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The components of the vector are: 0.000000 6.516189 6.516189
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Trace= -0.001035
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For jatom= 40 ,with type= 1
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-0.000642 0.001192 0.000000
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0.001192 -0.000642 0.000000
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0.000000 0.000000 0.000248
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The components of the vector are: 6.516189 -6.516189 0.000000
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|
Trace= -0.001035
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|
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|
For jatom= 52 ,with type= 1
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|
-0.000642 -0.001192 0.000000
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-0.001192 -0.000642 0.000000
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|
0.000000 0.000000 0.000248
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|
The components of the vector are: -6.516189 -6.516189 0.000000
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|
Trace= -0.001035
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|
For jatom= 53 ,with type= 1
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|
-0.000642 0.000000 0.001192
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|
0.000000 0.000248 0.000000
|
|
0.001192 0.000000 -0.000642
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|
The components of the vector are: 6.516189 0.000000 -6.516189
|
|
Trace= -0.001035
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|
|
|
For jatom= 63 ,with type= 1
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|
-0.000642 0.000000 -0.001192
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|
0.000000 0.000248 0.000000
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|
-0.001192 0.000000 -0.000642
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|
The components of the vector are: -6.516189 0.000000 -6.516189
|
|
Trace= -0.001035
|
|
|
|
For jatom= 65 ,with type= 1
|
|
0.000248 0.000000 0.000000
|
|
0.000000 -0.000642 0.001192
|
|
0.000000 0.001192 -0.000642
|
|
The components of the vector are: 0.000000 -6.516189 6.516189
|
|
Trace= -0.001035
|
|
|
|
For jatom= 71 ,with type= 1
|
|
0.000248 0.000000 0.000000
|
|
0.000000 -0.000642 0.001192
|
|
0.000000 0.001192 -0.000642
|
|
The components of the vector are: 0.000000 6.516189 -6.516189
|
|
Trace= -0.001035
|
|
|
|
For jatom= 113 ,with type= 1
|
|
0.000248 0.000000 0.000000
|
|
0.000000 -0.000642 -0.001192
|
|
0.000000 -0.001192 -0.000642
|
|
The components of the vector are: 0.000000 -6.516189 -6.516189
|
|
Trace= -0.001035
|
|
|
|
======== NEW SHELL (ishell= 5): There are 24 atoms on this shell at distance=10.805877
|
|
For jatom= 10 ,with type= 1
|
|
-0.000062 -0.000196 -0.000196
|
|
-0.000196 -0.000192 -0.000171
|
|
-0.000196 -0.000171 -0.000192
|
|
The components of the vector are: 9.774283 3.258094 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 13 ,with type= 1
|
|
-0.000062 0.000196 0.000196
|
|
0.000196 -0.000192 -0.000171
|
|
0.000196 -0.000171 -0.000192
|
|
The components of the vector are: -9.774283 3.258094 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 19 ,with type= 1
|
|
-0.000192 -0.000196 -0.000171
|
|
-0.000196 -0.000062 -0.000196
|
|
-0.000171 -0.000196 -0.000192
|
|
The components of the vector are: 3.258094 9.774283 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 22 ,with type= 1
|
|
-0.000192 -0.000171 -0.000196
|
|
-0.000171 -0.000192 -0.000196
|
|
-0.000196 -0.000196 -0.000062
|
|
The components of the vector are: 3.258094 3.258094 9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 34 ,with type= 1
|
|
-0.000192 0.000196 0.000171
|
|
0.000196 -0.000062 -0.000196
|
|
0.000171 -0.000196 -0.000192
|
|
The components of the vector are: -3.258094 9.774283 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 36 ,with type= 1
|
|
-0.000192 0.000171 0.000196
|
|
0.000171 -0.000192 -0.000196
|
|
0.000196 -0.000196 -0.000062
|
|
The components of the vector are: -3.258094 3.258094 9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 39 ,with type= 1
|
|
-0.000192 0.000196 -0.000171
|
|
0.000196 -0.000062 0.000196
|
|
-0.000171 0.000196 -0.000192
|
|
The components of the vector are: 3.258094 -9.774283 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 47 ,with type= 1
|
|
-0.000192 -0.000171 0.000196
|
|
-0.000171 -0.000192 0.000196
|
|
0.000196 0.000196 -0.000062
|
|
The components of the vector are: 3.258094 3.258094 -9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 58 ,with type= 1
|
|
-0.000192 -0.000196 0.000171
|
|
-0.000196 -0.000062 0.000196
|
|
0.000171 0.000196 -0.000192
|
|
The components of the vector are: -3.258094 -9.774283 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 64 ,with type= 1
|
|
-0.000192 0.000171 -0.000196
|
|
0.000171 -0.000192 0.000196
|
|
-0.000196 0.000196 -0.000062
|
|
The components of the vector are: -3.258094 3.258094 -9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 70 ,with type= 1
|
|
-0.000062 0.000196 -0.000196
|
|
0.000196 -0.000192 0.000171
|
|
-0.000196 0.000171 -0.000192
|
|
The components of the vector are: 9.774283 -3.258094 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 76 ,with type= 1
|
|
-0.000062 -0.000196 0.000196
|
|
-0.000196 -0.000192 0.000171
|
|
0.000196 0.000171 -0.000192
|
|
The components of the vector are: -9.774283 -3.258094 3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 84 ,with type= 1
|
|
-0.000062 -0.000196 0.000196
|
|
-0.000196 -0.000192 0.000171
|
|
0.000196 0.000171 -0.000192
|
|
The components of the vector are: 9.774283 3.258094 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 89 ,with type= 1
|
|
-0.000062 0.000196 -0.000196
|
|
0.000196 -0.000192 0.000171
|
|
-0.000196 0.000171 -0.000192
|
|
The components of the vector are: -9.774283 3.258094 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 94 ,with type= 1
|
|
-0.000192 0.000171 -0.000196
|
|
0.000171 -0.000192 0.000196
|
|
-0.000196 0.000196 -0.000062
|
|
The components of the vector are: 3.258094 -3.258094 9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 99 ,with type= 1
|
|
-0.000192 -0.000196 0.000171
|
|
-0.000196 -0.000062 0.000196
|
|
0.000171 0.000196 -0.000192
|
|
The components of the vector are: 3.258094 9.774283 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 108 ,with type= 1
|
|
-0.000192 -0.000171 0.000196
|
|
-0.000171 -0.000192 0.000196
|
|
0.000196 0.000196 -0.000062
|
|
The components of the vector are: -3.258094 -3.258094 9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 112 ,with type= 1
|
|
-0.000192 0.000196 -0.000171
|
|
0.000196 -0.000062 0.000196
|
|
-0.000171 0.000196 -0.000192
|
|
The components of the vector are: -3.258094 9.774283 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 114 ,with type= 1
|
|
-0.000192 0.000171 0.000196
|
|
0.000171 -0.000192 -0.000196
|
|
0.000196 -0.000196 -0.000062
|
|
The components of the vector are: 3.258094 -3.258094 -9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 115 ,with type= 1
|
|
-0.000192 0.000196 0.000171
|
|
0.000196 -0.000062 -0.000196
|
|
0.000171 -0.000196 -0.000192
|
|
The components of the vector are: 3.258094 -9.774283 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 123 ,with type= 1
|
|
-0.000192 -0.000171 -0.000196
|
|
-0.000171 -0.000192 -0.000196
|
|
-0.000196 -0.000196 -0.000062
|
|
The components of the vector are: -3.258094 -3.258094 -9.774283
|
|
Trace= -0.000446
|
|
|
|
For jatom= 124 ,with type= 1
|
|
-0.000192 -0.000196 -0.000171
|
|
-0.000196 -0.000062 -0.000196
|
|
-0.000171 -0.000196 -0.000192
|
|
The components of the vector are: -3.258094 -9.774283 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 126 ,with type= 1
|
|
-0.000062 0.000196 0.000196
|
|
0.000196 -0.000192 -0.000171
|
|
0.000196 -0.000171 -0.000192
|
|
The components of the vector are: 9.774283 -3.258094 -3.258094
|
|
Trace= -0.000446
|
|
|
|
For jatom= 127 ,with type= 1
|
|
-0.000062 -0.000196 -0.000196
|
|
-0.000196 -0.000192 -0.000171
|
|
-0.000196 -0.000171 -0.000192
|
|
The components of the vector are: -9.774283 -3.258094 -3.258094
|
|
Trace= -0.000446
|
|
|
|
======== NEW SHELL (ishell= 6): There are 8 atoms on this shell at distance=11.286370
|
|
For jatom= 23 ,with type= 1
|
|
-0.000618 -0.000504 -0.000504
|
|
-0.000504 -0.000618 -0.000504
|
|
-0.000504 -0.000504 -0.000618
|
|
The components of the vector are: 6.516189 6.516189 6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 33 ,with type= 1
|
|
-0.000618 0.000504 0.000504
|
|
0.000504 -0.000618 -0.000504
|
|
0.000504 -0.000504 -0.000618
|
|
The components of the vector are: -6.516189 6.516189 6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 69 ,with type= 1
|
|
-0.000618 0.000504 -0.000504
|
|
0.000504 -0.000618 0.000504
|
|
-0.000504 0.000504 -0.000618
|
|
The components of the vector are: 6.516189 -6.516189 6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 78 ,with type= 1
|
|
-0.000618 -0.000504 0.000504
|
|
-0.000504 -0.000618 0.000504
|
|
0.000504 0.000504 -0.000618
|
|
The components of the vector are: 6.516189 6.516189 -6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 82 ,with type= 1
|
|
-0.000618 -0.000504 0.000504
|
|
-0.000504 -0.000618 0.000504
|
|
0.000504 0.000504 -0.000618
|
|
The components of the vector are: -6.516189 -6.516189 6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 90 ,with type= 1
|
|
-0.000618 0.000504 -0.000504
|
|
0.000504 -0.000618 0.000504
|
|
-0.000504 0.000504 -0.000618
|
|
The components of the vector are: -6.516189 6.516189 -6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 116 ,with type= 1
|
|
-0.000618 0.000504 0.000504
|
|
0.000504 -0.000618 -0.000504
|
|
0.000504 -0.000504 -0.000618
|
|
The components of the vector are: 6.516189 -6.516189 -6.516189
|
|
Trace= -0.001853
|
|
|
|
For jatom= 122 ,with type= 1
|
|
-0.000618 -0.000504 -0.000504
|
|
-0.000504 -0.000618 -0.000504
|
|
-0.000504 -0.000504 -0.000618
|
|
The components of the vector are: -6.516189 -6.516189 -6.516189
|
|
Trace= -0.001853
|
|
|
|
|
|
#############################################################################
|
|
############## Compute the phonon spectrum, the DOS, ########################
|
|
############## the dynamical matrix and write them ########################
|
|
#############################################################################
|
|
|
|
#############################################################################
|
|
################### vibrational Density OF States (vDOS) ####################
|
|
#############################################################################
|
|
See the vdos.dat and TDEP_PHDOS* files
|
|
Write the IFC of TDEP in ifc_out.dat (and ifc_out.nc)
|
|
------- achieved
|
|
Compute the vDOS
|
|
------- achieved
|
|
(Please, pay attention to convergency wrt the BZ mesh : the ngqpt2 input variable)
|
|
See the dij.dat, omega.dat and eigenvectors files
|
|
See also the DDB file
|
|
|
|
#############################################################################
|
|
######################### Elastic constants #################################
|
|
################ Bulk and Shear modulus--Sound velocities ###################
|
|
#############################################################################
|
|
|
|
========== Using the formulation proposed by Wallace (using the IFC) =========
|
|
Cijkl [in GPa]=
|
|
| C11 C12 C13 C14 C15 C16 | 132.534 130.924 130.924 0.000 0.000 0.000
|
|
| C21 C22 C23 C24 C25 C26 | 130.924 132.534 130.924 0.000 0.000 0.000
|
|
| C31 C32 C33 C34 C35 C36 | 130.924 130.924 132.534 0.000 0.000 0.000
|
|
| C41 C42 C43 C44 C45 C46 | = 0.000 0.000 0.000 34.862 0.000 0.000
|
|
| C51 C52 C53 C54 C55 C56 | 0.000 0.000 0.000 0.000 34.862 0.000
|
|
| C61 C62 C63 C64 C65 C66 | 0.000 0.000 0.000 0.000 0.000 34.862
|
|
|
|
========== For an Anisotropic Material =======================================
|
|
Sijkl [in GPa-1]=
|
|
| S11 S12 S13 S14 S15 S16 | 0.415 -0.206 -0.206 0.000 0.000 -0.000
|
|
| S21 S22 S23 S24 S25 S26 | -0.206 0.415 -0.206 0.000 0.000 -0.000
|
|
| S31 S32 S33 S34 S35 S36 | -0.206 -0.206 0.415 0.000 0.000 -0.000
|
|
| S41 S42 S43 S44 S45 S46 | = 0.000 0.000 0.000 0.029 0.000 -0.000
|
|
| S51 S52 S53 S54 S55 S56 | 0.000 0.000 0.000 0.000 0.029 -0.000
|
|
| S61 S62 S63 S64 S65 S66 | 0.000 0.000 0.000 0.000 0.000 0.029
|
|
|
|
========== For an Orthotropic Material (see B. M. Lempriere (1968)) ==========
|
|
Young modulus E1, E2 and E3 [in GPa]= 2.410 2.410 2.410
|
|
Poisson ratio Nu21, Nu31, Nu23, Nu12, Nu13 and Nu32= 0.497 0.497 0.497 0.497 0.497 0.497
|
|
Shear modulus G23, G13 and G12 [in GPa]= 34.862 34.862 34.862
|
|
Sijkl [in GPa-1]=
|
|
| S11 S12 S13 S14 S15 S16 | 0.415 -0.206 -0.206 0.000 0.000 0.000
|
|
| S21 S22 S23 S24 S25 S26 | -0.206 0.415 -0.206 0.000 0.000 0.000
|
|
| S31 S32 S33 S34 S35 S36 | -0.206 -0.206 0.415 0.000 0.000 0.000
|
|
| S41 S42 S43 S44 S45 S46 | = 0.000 0.000 0.000 0.029 0.000 0.000
|
|
| S51 S52 S53 S54 S55 S56 | 0.000 0.000 0.000 0.000 0.029 0.000
|
|
| S61 S62 S63 S64 S65 S66 | 0.000 0.000 0.000 0.000 0.000 0.029
|
|
For density rho [in kg.m-3]=19281.220
|
|
|
|
========================= Voigt average (constant strain) ===================
|
|
ISOTHERMAL modulus [in GPa]: Bulk Kt= 131.461 and Shear G= 21.239
|
|
Average of Young modulus E [in GPa]= 60.461 Lame modulus Lambda [in GPa]= 117.301 and Poisson ratio Nu= 0.423
|
|
Velocities [in m.s-1]: compressional Vp= 2878.679 shear Vs= 1049.542 and bulk Vphi= 2611.144
|
|
Debye velocity [in m.s-1]= 1191.876 and temperature [in K]= 129.655
|
|
|
|
========================= Reuss average (constant stress) ===================
|
|
ISOTHERMAL modulus [in GPa]: Bulk Kt= 131.461 and Shear G= 1.945
|
|
Average of Young modulus E [in GPa]= 5.806 Lame modulus Lambda [in GPa]= 130.164 and Poisson ratio Nu= 0.493
|
|
Velocities [in m.s-1]: compressional Vp= 2636.771 shear Vs= 317.593 and bulk Vphi= 2611.144
|
|
Debye velocity [in m.s-1]= 363.447 and temperature [in K]= 39.537
|
|
|
|
============================== Hill average =================================
|
|
ISOTHERMAL modulus [in GPa]: Bulk Kt= 131.461 and Shear G= 11.592
|
|
Average of Young modulus E [in GPa]= 33.783 Lame modulus Lambda [in GPa]= 123.733 and Poisson ratio Nu= 0.457
|
|
Velocities [in m.s-1]: compressional Vp= 2760.376 shear Vs= 775.372 and bulk Vphi= 2611.144
|
|
Debye velocity [in m.s-1]= 884.325 and temperature [in K]= 96.199
|
|
|
|
========================= Elastic anisotropy =================================
|
|
Elastic anisotropy index : A_U= 5*G_V/G_R + K_V/K_R - 6 = 49.605
|
|
Bulk anisotropy ratio : A_B= (B_V-B_R)/(B_V+B_R) = 0.000
|
|
Shear anisotropy ratio : A_G= (G_V-G_R)/(G_V+G_R) = 0.832
|
|
|
|
#############################################################################
|
|
######################### Energies, errors,... #############################
|
|
#############################################################################
|
|
Thermodynamic quantities and convergence parameters of THE MODEL,
|
|
as a function of the step number (energies in eV/atom and forces in Ha/bohr) :
|
|
<U_TDEP> = U_0 + U_1 + U_2
|
|
with U_0 = < U_MD - sum_i Phi1 ui - 1/2 sum_ij Phi2 ui uj >
|
|
and U_1 = < sum_i Phi1 ui >
|
|
and U_2 = < 1/2 sum_ij Phi2 ui uj >
|
|
Delta_U = < U_MD - U_TDEP >
|
|
Delta_U2= (< (U_MD - U_TDEP)^2 >)**0.5
|
|
Delta_F2= (< (F_MD - F_TDEP)^2 >)**0.5
|
|
Sigma = (< (F_MD - F_TDEP)^2 >/<F_MD**2>)**0.5
|
|
<U_MD> U_0 U_1 U_2 Delta_U Delta_U2 Delta_F2 Sigma
|
|
-1416.53439 -1416.65002 0.00000 0.11563 0.00000 0.44669 0.00899 0.72034
|
|
NOTE : in the harmonic and classical limit (T>>T_Debye), U_2=3/2*kB*T= 0.11633
|
|
|
|
See the etotMDvsTDEP.dat & fcartMDvsTDEP.dat files
|
|
|
|
#############################################################################
|
|
################# Thermodynamic quantities: Free energy,...##################
|
|
#############################################################################
|
|
See the thermo.dat file
|
|
|
|
#############################################################################
|
|
######################### CALCULATION COMPLETED #############################
|
|
#############################################################################
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
|
|
[1] a-TDEP: Temperature Dependent Effective Potential for Abinit
|
|
-- Lattice dynamic properties including anharmonicity
|
|
F. Bottin, J. Bieder and J. Bouchet, Comput. Phys. Comm. 254, 107301 (2020).
|
|
Strong suggestion to cite this paper in your publications.
|
|
|
|
[2] Thermal evolution of vibrational properties of alpha-U
|
|
J. Bouchet and F. Bottin, Phys. Rev. B 92, 174108 (2015).
|
|
Strong suggestion to cite this paper in your publications.
|
|
|
|
[3] Lattice dynamics of anharmonic solids from first principles
|
|
O. Hellman, I.A. Abrikosov and S.I. Simak, Phys. Rev. B 84, 180301(R) (2011).
|
|
|
|
[4] Temperature dependent effective potential method for accurate free energy calculations of solids
|
|
O. Hellman, P. Steneteg, I.A. Abrikosov and S.I. Simak, Phys. Rev. B 87, 104111 (2013).
|