[CPMD-list] lattice constant optimization for silicon

[Yonghyun Kim]

Dear cpmd users.

 

The single point calculation is done to get the optimized lattice constant
in silicon. 

 

Here is brief input condition.

2atom supercell/ Cutoff = 60 Ry/ Kpoint sampling= 9x9x9/ Si_MT_LDA.psp/ PCG
optimizer

 

I got a 5.46 angstrom as a lattice constant. 

But it seems to be higher than I expect. It should be below 5.43 or
something.

Do you have any idea for this?

 

Here is one more thing.

How can I define a theoretical melting temperature for certain solids such
as silicon and germanium?

 

Thank you very much.

 

Best regards,

Yonghyun Kim.

 

-------------------------------------------------------- 

Yonghyun Kim (Ph.D. Student) 

Graduate Research Assistant, 

- Microelectronics Research Center. 

 

Dept of Electrical and Computer Engineering. 

The University of Texas at Austin. 

E-mail: erogen at mail.utexas.edu 

Phone: 512) 762 - 5128 

-------------------------------------------------------- 

 

 

 

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