Respected Prof. P. Blaha Sir & All Wien2k users, I am facing some minor problem when I calculating elastic moduli. The first problem is that bulk modulus is not coming as calculated in volume optimization. Sir may I request you to kindly give me any idea to get the approximate value.How can I increase the value of bulk modulus(C11,C12) in this patch. Sir, I have done so many calculation in which I found C44 negative but I resolved this problem.Sir I am unable to increase the bulk modulus.Sir, I also want to know that, If I do calculation of two different compound on two different port then can it effect each other. Sir, I will be very grateful to you
With kind Regards And Thanks S. K. SINGH RESEARCH SCHOLAR INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101007/6918ffb7/attachment.htm>
