Search found 10 matches

by ddloc84
Sat Apr 05, 2014 3:22 am
Forum: VTSTTools
Topic: Install error with dimer.f90
Replies: 4
Views: 9369

Re: Install error with dimer.f90

Hi Zhang,

It works well.
Thank you for your help.

With best wishes,
by ddloc84
Sat Apr 05, 2014 1:15 am
Forum: VTSTTools
Topic: Is G-SSNEB available?
Replies: 12
Views: 20797

Re: Is G-SSNEB available?

HI PengHao,

Thank you for your upload file.

With best wishes,
Loc.
by ddloc84
Fri Apr 04, 2014 1:12 am
Forum: VTSTTools
Topic: Is G-SSNEB available?
Replies: 12
Views: 20797

Re: Is G-SSNEB available?

Thank you for your efforts to help us.

With best wishes,
Loc.
by ddloc84
Fri Apr 04, 2014 1:09 am
Forum: VTSTTools
Topic: Install error with dimer.f90
Replies: 4
Views: 9369

Re: Install error with dimer.f90

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)') ' B...
by ddloc84
Thu Apr 03, 2014 8:35 am
Forum: VTSTTools
Topic: Install error with dimer.f90
Replies: 4
Views: 9369

Install error with dimer.f90

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 (1) is no...
by ddloc84
Thu Apr 03, 2014 8:02 am
Forum: VTSTTools
Topic: Is G-SSNEB available?
Replies: 12
Views: 20797

Re: Is G-SSNEB available?

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-neb...
by ddloc84
Thu Apr 03, 2014 7:13 am
Forum: VTSTTools
Topic: Is G-SSNEB available?
Replies: 12
Views: 20797

Re: Is G-SSNEB available?

I got it.

Thank you.

With best wishes,
Loc.
by ddloc84
Thu Apr 03, 2014 1:05 am
Forum: VTSTTools
Topic: Is G-SSNEB available?
Replies: 12
Views: 20797

Is G-SSNEB available?

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
by ddloc84
Tue Nov 06, 2012 8:43 am
Forum: Bader
Topic: Bader charge with PVDF
Replies: 2
Views: 9853

Re: Bader charge with PVDF

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. ...
by ddloc84
Fri Oct 26, 2012 1:16 am
Forum: Bader
Topic: Bader charge with PVDF
Replies: 2
Views: 9853

Bader charge with PVDF

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 6.4531 ...