Bug report : Empty atom failure on OpenMX 3.4 |
- Date: 2008/10/22 10:23
- Name: H. Jeong
- Version : OpenMX 3.4
Environment : x86_64 Linux , GCC 4.x.x complied with ATLAS
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Inclusion of Empty atom in calculations of molecule and solid induces NaN printout of Electron population and wrong
dEele , NormRD at first SCF iteration step and calculation normally stops after second SCF steps.
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