UT theoretical chemistry code forum

Maybe I don't clearly describe the problems what I encounter. The questions are, for example, when I submit a task of slab model (NiM alloy), if NPAR tag was not set in INCAR ( ISMEAR= 1 SIGMA=0.20 #need to test GGA=PE #need to test ISIF = 2 IALGO=48 ENMAX= 400 NSW=500 IBRION=2 VOSKOWN=1 IDIPOL=3 VO...

Hi, everyone. I met some questions about the compilation of vasp5.2 with the code of VTST2.04b. The executable file of vasp can be obtained. But in practical computation process, two problems make me confused. (1) The parameter "NPAR" must be set in INCAR. Otherwise, the energy is positive...

nobody can help me?

I met the same question today. I adopted your suggestion, add "./preprocess etc" at the end of the makefile. But the error still exists(instanton.F(1181): #error: #if at line 448 has no matching #endif.). Would you give me some advice and paste your makefile for reference? Thank you

Thank Prof. graeme. The reason for so high forces is because I use the script of nebmake.pl to produce one immediate configuration which I think it has the proper C-O distance. I ignore the O-Zn bond length. Indeed, when I search for TSs, I always use cneb method to obtain likeness TS and then optim...

Thanks Prof. graeme for kindly reply. The different numbers of modes are due to I only consider the adsorbate (5 atoms) using IBRION=5 while I look at three additional surface atoms (8 atoms) for matrix calculation which I refer to previous posts. I am afraid if the calculation of matrix is not incl...

Dear Prof. graeme, When I use VTSTTools to calculate the frequency, I found the IS always has small imaginary frequency and TS has two (one for the right vibration mode, the other is small). This is different for using IBRION=5. I list the whole calculation process and please help me point out what ...

Attached here. Please check it.

How about my dimer question, thanks again.

Thanks for your promptly response. I upload as an attachment here, please help me analysis the reason. Also, I still trying with the dimer method which I use optimized H2COO on substate as an initial state, and give the direction of C-O bond breaking to produce CH2O and O with MODECAR file. It looks...

Dear all, I download the VTST tools and recompile the vasp (4.6.35). When I use Lanzcos, I found the force is always high(use vef script, the force is more than 2). I am looking forward the decline of the force, but when I take the intermediate configuration, unfortunately, the structure looks like ...

Thany you for your reply. I try to use example of H diffusion in a frozen Ir lattice (downloaded from website http://theory.cm.utexas.edu/vtsttools/) as a benchmark, but I cannot get the same result. It also donnot converge after 60 electronic steps, so I suspect whether it is the compilation probel...

Hi, everyone I am using VASP with DIMER method. I encounter some difficulities which I cannot solve it by myself. So I would be very appreciated if someone tell me how to do. I start a DIMER task with a MODECAR which produced by modemake.pl script. But unfortunately, it cannot converged within 60 el...