UT theoretical chemistry code forum

Hi Zhang,

It works well.
Thank you for your help.

With best wishes,

HI PengHao,

Thank you for your upload file.

With best wishes,
Loc.

Thank you for your efforts to help us.

With best wishes,
Loc.

Dear Prof. Graeme,

I overcome the problem of dimer.F with your suggestion.

However, I have another problem with bbm.F. The error is:
mpif90 -I/usr/include/ -I/usr/local/include -ffree-form -ffree-line-length-none -fconvert=little-endian -O3 -c bbm.f90
bbm.f90:343.25:

WRITE(IU6,'(A,9X,<NBAS>I5 ...

Dear Prof. Graeme and all,

I have a problem when I install VTST code with vasp4.6.
This is the error:

IF (T_INFO%TYPE(1)/=' ') THEN
1
Error: 'type' at (1) is not a member of the 'type_info' structure
dimer.f90:529.40:

WRITE(IU,'(20A5)') (T_INFO%TYPE(NT),NT=1,T_INFO%NTYP)
1
Error: 'type' at ...

Dear Prof. Graeme,

Is it possible for you to post the input file used in D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and G. Henkelman A generalized solid-state nudged elastic band method, J. Chem. Phys. 136, 074103 (2012)? This is the best way for us to learn how to use VTST tool for ss ...

I got it.

Thank you.

With best wishes,
Loc.

Dear Prof. Graeme and others,

I would like to find a transition state with structures having different unit cell. I have found that your group published a paper about this one. Is it available in VTST tool?

Thank you for all your help.

With kinds regards,
Dinh Loc Duong

Thank you for your comments.

Although the charge on H is nearly 1, It should be smaller than 1. PVDF have strong dipole originated from negative F and positive H. Bader charge is so strange. I have check by Mulliken charge and Hirschfeld charge. Both of them are contracted to Bader charge analysis ...

I try to calculate charge on atoms of PVDF -(CH2-CF2)- with beta-phase. I using Vasp and Bader charge analysis.
I did as instructions in the website of Bader charge. (using chgsum.pl to get CHGCAR_sum and use it as reference)
The result is:
C 1 3.2430 -0.6250 13.1940 2.7960 0.3372 4.0399
C 2 6 ...