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[转载]VERY BAD NEWS! internal error in subroutine IBZKPT

已有 11876 次阅读 2020-6-16 14:16 |个人分类:第一性原理计算结果分析|系统分类:科研笔记|文章来源:转载

VERY BAD NEWS! internal error in subroutine IBZKPT:

 Reciprocal lattice and k-lattice belong todifferent class of lattices. Often results are still useful...    168


The messagedoes not mean an error. (Computaion is till reliable) The proceduredoing the evaluation of symmetry uses a numerical criterion(SYMPREC=1E-5, the default value) to determinewhich atoms are symmetrically equivalent. When this criterion istoo soft theprogramm can find "false" symmetry and reports that "reciprocallattice and k-lattice belong to differentclass of lattices." Such message can be removed by setting:
1) Switchoff the symmetry (ISYM=0) (Sometimes doesnot work well!)
2) Make thetreshold for detecting the symmetry more severe(SYMPREC=1E-8)


June 16th, 2020




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