for Si , the lattice constant 5.40 A is calculated by us using VASP 4.6 with PAW/LDA. at the same time, the bulk modulus is calculated is 0.96 MBar.
lattice constant is calulated by different parameter for INCAR and KPOINTS, the result is usually about 5.40 A.
but in the pseudopp2 of the handon that refers to the results of N.A.W. Holzwarth, et al.(1997, PRB 55, 2005), the lattice constant is given 5.39 and bulk modulus B is 0.95 MBar.
whether the different result (5.40 and 5.39) is due to the different version of VASP ?
for Si lattice constant
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xffan
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for Si lattice constant
Last edited by xffan on Fri May 11, 2007 8:21 am, edited 1 time in total.
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admin
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for Si lattice constant
please note that Natalie Holzwarth does not us vasp, but her own codes. Considereing this, the results match perfectly.
Last edited by admin on Fri May 11, 2007 2:16 pm, edited 1 time in total.