Page 1 of 1

elastic moduli for large system by vasp5.2

Posted: Fri Oct 25, 2013 12:02 pm
by happyxiaohai
greetings,
i am computing the elastic moduli for sro(srtio3)n ,i have very good results with n=1,n=2,but with n=3 ,sure it cost much more cpu time,the problem is in the OUTCAR i can never find the elastic moduli matrix,the OUTCAR just end with
--------------------------------------------------------------------------------------------------------


POTLOK: cpu time 0.02: real time 0.03


--------------------------------------------------------------------------------------------------------


Finite differences progress:
Degree of freedom: 100/108
Displacement: 1/ 4
Total: 397/432
LATTYP: Found a simple tetragonal cell.
ALAT = 3.9361263503
C/A-ratio = 7.2009875784

Lattice vectors:

A1 = ( 3.9361263503, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 3.9361263503, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.3439969554)
Subroutine PRICEL returns:
Original cell was already a primitive cell.


Analysis of symmetry for initial positions (statically):

Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.


Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.

Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 8 trial space group operations
(whereof 8 operations were pure point group operations)
and found also 1 'primitive' translations


The dynamic configuration has the point symmetry C_4v.

KPOINTS: Kpoints

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found 6 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.083333 0.083333 0.000000 4.000000
0.250000 0.083333 0.000000 8.000000
0.416667 0.083333 0.000000 8.000000
0.250000 0.250000 0.000000 4.000000
0.416667 0.250000 0.000000 8.000000
0.416667 0.416667 0.000000 4.000000

Following cartesian coordinates:
Coordinates Weight
0.021171 0.021171 0.000000 4.000000
0.063514 0.021171 0.000000 8.000000
0.105857 0.021171 0.000000 8.000000
0.063514 0.063514 0.000000 4.000000
0.105857 0.063514 0.000000 8.000000
0.105857 0.105857 0.000000 4.000000


can anybody provide any tips
thank you for all kind of attention!!

Re: elastic moduli for large system by vasp5.2

Posted: Tue Sep 10, 2024 2:33 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP