[Wien] Error in lapw_mini

2010-07-12 Thread Ghosh SUDDHASATTWA
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[Wien] Fwd: c/a optimization

2010-07-12 Thread shamik chakrabarti
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[Wien] Error in lapw_mini

2010-07-12 Thread Ghosh SUDDHASATTWA
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[Wien] FW: Error in lapw_mini

2010-07-12 Thread Ghosh SUDDHASATTWA
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[Wien] FW: Error in lapw_mini

2010-07-12 Thread Stefaan Cottenier
Thank you for the mail. In fact, I had used the option after I saved the structure file. I had initialized SCF before I did geometry optimization. If there was a problem in the overlapping spheres, x nn would have given an error during SCF. It did not, and SCF converged in 21 cycles. SCF

[Wien] FW: Error in lapw_mini

2010-07-12 Thread Rocquefelte
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