UT theoretical chemistry code forum

Thanks for your kind reply.
I try as your suggestion, but still failed.
However, If I set the superlattice size is 8 A, the calculation can be carried out.
I will try to compile the vasp.5.2.2 again .

by the way, the kpoint was set to be Gamma.
CO was put into a 3D cube with the length of 1 nm.

Thanks for your kind reply. I try as your suggestion and still failed. I paste the output . This is the CO vibration frequencies in the example of vasp. running on 8 nodes distr: one band on 8 nodes, 1 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR O C POSCAR found : 2 typ...

Dear Prof Graeme, I compile the vasp5.2.2 and vtstcode2.04b succesfully. If I use it for geometric optimization, it works well. However,when I use it to calculated the IR vibration, it doesnot work if I dont set NPAR=1; and it just calculate the 1st value 1F=..... and stop if I set NPAR=1 in INCAR f...

Dear Professor: I download the vtstcode, and replace the chain.F with the new one,and modify the corresponding contents of makefile as the suggestion in web(SOURCE=.....). Then I recompile the vasp makefile. When I do a work , however, I find that something is wrong with my OSZICAR as following: 10 ...