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Dear Friends,

I am trying to compute the Total energy for a system with Ih symmetry whose poscar is attached below.

POSCAR_C80

-------------------
C80-Ih
1.
15.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
80
selective dynamics
Cartesian
-3.827716186 0.537672100 1.387348355 T T T
-3.096765061 0.971421282 2.540111800 T T T
-3.860735483 1.418977704 0.258853066 T T T
-3.876810729 -1.380408131 -0.224929034 T T T
-3.128448686 -0.940390277 -2.512818348 T T T
-3.844903567 -0.499426167 -1.353708983 T T T
-3.869199021 0.908282071 -1.090918751 T T T
-3.132914761 2.665188782 0.259605399 T T T
-2.349689821 3.068422836 1.388876161 T T T
-2.368944338 2.217632359 2.540864134 T T T
-1.143718314 3.795533468 1.127659176 T T T
-2.691560354 2.924693952 -1.089701450 T T T
-0.716714711 3.189101374 -2.510325388 T T T
-1.453406672 3.595414540 -1.351236942 T T T
-0.702363908 4.055038638 -0.221647674 T T T
-2.405858718 -0.009806458 -3.346270875 T T T
-2.377499587 1.390362589 -3.046247778 T T T
-3.146609052 1.838865890 -1.924371278 T T T
-1.171763410 2.103273311 -3.344995216 T T T
0.026656860 3.627956754 1.955249423 T T T
0.027056692 2.728115404 3.069510095 T T T
-1.198569164 2.050055646 3.368454380 T T T
1.248436166 2.037857987 3.357725878 T T T
1.191342904 3.783893820 1.117421474 T T T
3.161484252 2.633812907 0.232008615 T T T
2.392249968 3.044785549 1.368085886 T T T
2.413122210 2.193795052 2.519897929 T T T
0.726432487 3.181907676 -2.516652636 T T T
1.477273290 3.580805894 -1.364086039 T T T
0.740783291 4.047844940 -0.227974922 T T T
2.710924639 2.897764027 -1.113387780 T T T
1.243947081 0.688078805 3.868452445 T T T
0.017940455 -0.012956891 4.106671183 T T T
-1.203058249 0.700276464 3.879180948 T T T
0.009851773 -1.425000965 3.867176786 T T T
2.405858718 0.009806458 3.346270875 T T T
3.146609052 -1.838865890 1.924371278 T T T
2.377499587 -1.390362589 3.046247778 T T T
1.171763409 -2.103273312 3.344995216 T T T
3.876810729 1.380408131 0.224929034 T T T
3.844903566 0.499426167 1.353708983 T T T
3.128448686 0.940390277 2.512818348 T T T
3.869199021 -0.908282071 1.090918751 T T T
-1.163297809 -2.091633663 3.355232918 T T T
-2.364440202 -1.366725303 3.067038053 T T T
-2.376207831 0.033643765 3.367237079 T T T
-3.147789961 -1.807490015 1.951968062 T T T
-0.726432487 -3.181907676 2.516652636 T T T
-0.740783291 -4.047844940 0.227974922 T T T
-1.477273290 -3.580805894 1.364086039 T T T
-2.710924639 -2.897764027 1.113387780 T T T
2.691560354 -2.924693952 1.089701451 T T T
1.453406672 -3.595414540 1.351236942 T T T
0.716714711 -3.189101374 2.510325388 T T T
0.702363908 -4.055038638 0.221647674 T T T
-1.191342904 -3.783893820 -1.117421474 T T T
-2.392249968 -3.044785549 -1.368085886 T T T
-3.161484253 -2.633812907 -0.232008615 T T T
-2.413122210 -2.193795052 -2.519897929 T T T
-0.026656860 -3.627956754 -1.955249423 T T T
1.198569164 -2.050055646 -3.368454380 T T T
-0.027056692 -2.728115404 -3.069510094 T T T
-1.248436166 -2.037857987 -3.357725878 T T T
3.132914761 -2.665188782 -0.259605399 T T T
2.368944338 -2.217632359 -2.540864134 T T T
2.349689821 -3.068422836 -1.388876161 T T T
1.143718314 -3.795533468 -1.127659176 T T T
3.868347191 0.869712498 -1.124842783 T T T
3.096765061 -0.971421282 -2.540111800 T T T
3.827716186 -0.537672100 -1.387348355 T T T
3.860735483 -1.418977704 -0.258853066 T T T
1.163297808 2.091633664 -3.355232918 T T T
2.376207830 -0.033643765 -3.367237079 T T T
2.364440202 1.366725303 -3.067038053 T T T
3.147789961 1.807490015 -1.951968062 T T T
-1.243947081 -0.688078805 -3.868452445 T T T
1.203058249 -0.700276464 -3.879180948 T T T
-0.017940455 0.012956891 -4.106671183 T T T
-0.009851773 1.425000965 -3.867176786 T T T
-3.868347191 -0.869712498 1.124842783 T T T
---------------------------------------------------------------

Material studio, and other programmes predicts Ih symmetry, while VASP predicts S2 symmetry.

I played with SYMPREC tag from 1e-1 to 1e-9 and no explicit difference.

Could any one help me where i am doing wrong.

This problem not only exists for this sytem. It also happens for other systems where material studio predicts exact symmetry, but not VASP.

Any help would be appreciated.

Best regards,
MK

Hi,

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VASP