No subject
Tue Jan 3 16:17:05 CET 2006
I would need the eos/tetra/rhomb.lat and .ene files for further analysis.
(sent to my private email).
Regards
> I am having some formatting problems with the output of "elast", the package
> that calculates elastic constants.
> I could succesfullly calculate the elastic cosntants of bcc vanadium, but now
> I want to calculate the elastic constants on a 2x2x2 supercell V15X1 supercell
> with central impurity.
> I first try to reproduce my results on the16 atom pure V supercell (ie X=V).
> For this I use an 'unsymmetrized' supercell with all 16 atoms treated as
> inequivalent and let the symmetry initalization properly take care of symmetry
> for the tetagonal and rhombohedral distortions (the init.struct is pasted
> below).
> The calculations driven by the scripts run smoothly, but when I run the
> analysis scripts of elast, I get files with formatting issues, see samples
> below. I have the same problem for the supercell with central impurity.
> Has anyone experienced this kind of problem with elast?
>
> Thanks in advance,
> Olivier Delaire.
>
> #### rhomb.fit ####
>
> -0.040000 ************
> -0.039200 ************
> -0.038400 ************
> -0.037600 ************
>
> (etc...)
>
> #### eos.fit ####
> ********* ************
> ********* ************
> ********* ************
> (etc)
>
> #### init.struct ####
>
> VX 16 atom supercell for elast P
> LATTICE,NONEQUIV.ATOMS: 16 MODE OF CALC=RELA
> unit=bohr
> 11.324150 11.324150 11.324150 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> V X NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> V 1nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 3: X=0.75000000 Y=0.75000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> V 1nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 4: X=0.75000000 Y=0.25000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> V 1nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 5: X=0.25000000 Y=0.75000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> V 1nn-4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 6: X=0.75000000 Y=0.75000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> V 1nn-5 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 7: X=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> V 1nn-6 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 8: X=0.25000000 Y=0.75000000 Z=0.25000000
> MULT= 1 ISPLIT= 8
> V 1nn-7 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 9: X=0.75000000 Y=0.25000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> V 1nn-8 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 10: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> V 2nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 11: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> V 2nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 12: X=0.50000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> V 2nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 13: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> V 3nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 14: X=0.00000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> V 3nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 15: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> V 3nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 16: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> V 5nn NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0 NUMBER OF SYMMETRY OPERATIONS
>
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>
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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