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for Si lattice constant

Posted: Fri May 11, 2007 8:21 am
by xffan
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

Posted: Fri May 11, 2007 2:16 pm
by admin
please note that Natalie Holzwarth does not us vasp, but her own codes. Considereing this, the results match perfectly.