计算六方晶体结构的弹性常数一直出现K点报错
请问在使用VASP, IBRION=6 计算六方晶体的结构的弹性常数一直出现如下报错如何解决，谢谢大家！
晶体结构使用原胞计算，结构正确。不能关闭ISYM否则计算速度慢而且计算出的弹性常数不满足六方晶体结构的对称性。
internal ERROR in RE_READ_KPOINTS_RD: the new k-point set for the |
reduced symmetry case |
does not contain all original k-points. Try to switch off symmetry |
|
---->I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----
POSCAR :内容
CONTCAR
1.0
7.9028000832 0.0000000000 0.0000000000
4.9780868173 6.1378254125 0.0000000000
4.9780868173 2.3720903699 5.6609264322
Te Cr Si
6 2 2
Direct
0.721279979 0.448960006 0.080269992
0.278719991 0.551039994 0.919730008
0.080269992 0.721279979 0.448960006
0.919730008 0.278719991 0.551039994
0.448960006 0.080269992 0.721279979
0.551039994 0.919730008 0.278719991
0.665589988 0.665589988 0.665589988
0.334410012 0.334410012 0.334410012
0.944400012 0.944400012 0.944400012
0.055599999 0.055599999 0.055599999
INCAR： 内容
SYSTEM=CrSiTe3
ENCUT=600
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
ALGO=Fast
GGA=PE
#NELM=1000
EDIFF=1E-7
EDIFFG=-0.001
POTIM=0.1
NSW=1000
PREC=Accurate
ISYM=2
ISIF=3
PREC=Accurate
IBRION=6
LCHARG=.F.
LWAVE=.F.
使用VASPKIT下基于应变和应变能201得到的六方弹性常数也不满足六方晶体的对称性。仔细检查了结构，没有问题。 贴出vaspkit寻找的输出信息。 vaspkit 发表于 2021-11-15 10:25
贴出vaspkit寻找的输出信息。
+-------------------------- Summary ----------------------------+
Crystal Class: -3
Space Group: R-3
Crystal System: Trigonal/Rhombohedral II system
Including Point group classes: 3, -3.
There are 7 independent elastic constants
C11C12C13C14 -C15 0
C12C11C13 -C14C15 0
C13C13C33 0 0 0
C14 -C14 0C44 0 -C15
C15 -C15 0 0C44C14
0 0 0 -C15C14C66
Stiffness Tensor C_ij (in GPa):
58.621 16.459 20.296 -0.326 -12.553 0.000
16.459 58.621 20.296 0.326 12.553 0.000
20.296 20.296 86.873 0.000 0.000 0.000
-0.326 0.326 0.000 17.428 0.000 12.553
-12.553 12.553 0.000 0.000 17.428 -0.326
0.000 0.000 0.000 12.553 -0.326 21.081
根据文献六方晶体的独立弹性常数有5个，C11 C33 C44 C12 C13。(PRB,76,054115,2007)
VASPKIT给出的独立弹性常数7个。
不知道问题出在那个地方? 非常感谢！
yangxunscience 发表于 2021-11-17 20:44
+-------------------------- Summary ----------------------------+
Crystal Class: -3
Space Group:...
Trigonal/Rhombohedral II也可以是六角晶格。当然也可以在~/.vaspkit文件中降低寻找对称性精度SYMPREC1E-4试试独立弹性常数是否有变化。 vaspkit 发表于 2021-11-17 22:35
Trigonal/Rhombohedral II也可以是六角晶格。当然也可以在~/.vaspkit文件中降低寻找对称性精度SYMPREC1 ...
好的，谢谢！:handshake R3有7各独立的晶格常数。 您好，请问您的问题解决了吗，我也遇到同样的问题，
internal ERROR in RE_READ_KPOINTS_RD: the new k-point set for the reduced symme
try case
does not contain all original k-points. Try to switch off symmetry
，没有---->I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----
，这是我的INCAR
SYSTEM = AB
ISTART = 0
ICHARG = 2
ENCUT = 450
EDIFF = 1E-5
EDIFFG = -1E-2
ISMEAR = 1
SIGMA = 0.2
NSW = 200
ISIF = 3
IBRION = 6
NFREE = 4
SYMPREC = 1E-3
这是优化后的POSCAR
AB
1.00000000000000
6.5138484608820528 -3.7607721623506798 -0.0000000000000000
-0.0000000000000001 7.5215443247013614 0.0000000000000000
-0.0000000000000000 0.0000000000000000 10.1728737622478409
A B
6 18
Direct
0.00000000000000000.00000000000000000.2725901154470381
0.66666666666666430.33333333333333570.6059234487803737
0.33333333333333570.66666666666666430.9392567821137023
0.00000000000000000.00000000000000000.7274098845529620
0.66666666666666430.33333333333333570.0607432178862976
0.33333333333333570.66666666666666430.3940765512196262
0.51849885788807060.48150114211192930.2798341422480040
0.18516552455473490.81483447544526510.6131674755813399
0.85183219122140630.14816780877859370.9465008089146685
0.51849885788807060.03699771577614130.2798341422480040
0.18516552455473490.37033104910947690.6131674755813399
0.85183219122140630.70366438244280560.9465008089146685
0.96300228422385870.48150114211192930.2798341422480040
0.62966895089052300.81483447544526510.6131674755813399
0.29633561755719450.14816780877859370.9465008089146685
0.48150114211192930.51849885788807060.7201658577519958
0.14816780877859370.85183219122140630.0534991910853317
0.81483447544526510.18516552455473490.3868325244186603
0.03699771577614130.51849885788807060.7201658577519958
0.70366438244280560.85183219122140630.0534991910853317
0.37033104910947690.18516552455473490.3868325244186603
0.48150114211192930.96300228422385870.7201658577519958
0.14816780877859370.29633561755719450.0534991910853317
0.81483447544526510.62966895089052300.3868325244186603
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
0.00000000E+000.00000000E+000.00000000E+00
看看K点文件 fjy 发表于 2022-1-13 11:10
您好，请问您的问题解决了吗，我也遇到同样的问题，
internal ERROR in RE_READ_KPOINTS_RD: the new k-poi ...
提供你的INCAR、KPOINTS和VASP版本。
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