symmetry error.
Posted: Mon May 30, 2011 8:55 am
Dear developers:
I try to do a scf calculation for rhombohedral CaMnO3.
The "static configuration" gives point symmetry C_3h.
However "dynamic configuration" returns point symmetry C_2h.
I do not know why there are two different symmetry:C_3h and C_2h. If I add SYMPRE=1E-4, everything works well. If I add SYMPRE=1E-5, the above error persist.
The following is my input file and error messages.
INCAR:
System = CaMnO3
ISPIN = 2
MAGMOM = 1*3 1*-3 8*0
POSCAR:
CaMnO3
1.05000000000000
4.0774467077209886 4.0774467077209886 0.0091831936813522
4.0682635140396348 -0.0000000000000004 -4.0682635140396357
-0.0000000000000006 4.0682635140396348 -4.0682635140396357
Mn Ca O
2 2 6
Direct
0.03531404393827 0.01489531868724 0.01489531868724
0.53532453929230 0.51489182023590 0.51489182023590
0.27926945855577 0.26691018048141 0.26691018048141
0.77927223704644 0.76690925431785 0.76690925431785
0.75867416586710 0.27783562163822 0.76565459085646
0.25867615741238 0.77783242870719 0.26565898517321
0.75867416586710 0.76565459085646 0.27783562163822
0.25867615741238 0.26565898517321 0.77783242870719
0.25867615741238 0.77783242870719 0.77783242870719
0.75867416586710 0.27783562163822 0.27783562163822
Errors printed on screen:
VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC) 4
Thank you in advance:)
<span class='smallblacktext'>[ Edited ]</span>
I try to do a scf calculation for rhombohedral CaMnO3.
The "static configuration" gives point symmetry C_3h.
However "dynamic configuration" returns point symmetry C_2h.
I do not know why there are two different symmetry:C_3h and C_2h. If I add SYMPRE=1E-4, everything works well. If I add SYMPRE=1E-5, the above error persist.
The following is my input file and error messages.
INCAR:
System = CaMnO3
ISPIN = 2
MAGMOM = 1*3 1*-3 8*0
POSCAR:
CaMnO3
1.05000000000000
4.0774467077209886 4.0774467077209886 0.0091831936813522
4.0682635140396348 -0.0000000000000004 -4.0682635140396357
-0.0000000000000006 4.0682635140396348 -4.0682635140396357
Mn Ca O
2 2 6
Direct
0.03531404393827 0.01489531868724 0.01489531868724
0.53532453929230 0.51489182023590 0.51489182023590
0.27926945855577 0.26691018048141 0.26691018048141
0.77927223704644 0.76690925431785 0.76690925431785
0.75867416586710 0.27783562163822 0.76565459085646
0.25867615741238 0.77783242870719 0.26565898517321
0.75867416586710 0.76565459085646 0.27783562163822
0.25867615741238 0.26565898517321 0.77783242870719
0.25867615741238 0.77783242870719 0.77783242870719
0.75867416586710 0.27783562163822 0.27783562163822
Errors printed on screen:
VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC) 4
Thank you in advance:)
<span class='smallblacktext'>[ Edited ]</span>