Search found 39 matches
- Wed May 02, 2012 4:43 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Sorry, I thought what you posted were neb.dat from nebbarrier.pl
- Wed May 02, 2012 12:38 am
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
I think "FMAGFLAG=T" just means converging based on magnitude of the total force rather than converging based on the max atom force. IALGO sets the algorithm used for electronic step. As long as the electronic step converges within NELM, IALGO will not affect the ionic steps. But if someth...
- Tue May 01, 2012 2:53 am
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Maybe try to add ICHAIN=0
- Tue May 01, 2012 1:03 am
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Has the VTSTCODE been updated and complied in the last one month?
- Mon Apr 30, 2012 8:08 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Is the OUTCAR in each image folder finished?
- Sun Apr 29, 2012 9:44 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Those should be the velocities of the atoms. It doesn't matter in SSNEB calculation. There is no surprise that the converged structures are similar to the linear interpolated ones, since only two atoms are included in the supercell. I think the barrier should be lower than the initial guess. You can...
- Fri Apr 27, 2012 8:51 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Seems like that you missed POTIM = 0.0
But I am not sure whether the error come from this. Also try to set a larger ENCUT (1.3*ENMAX).
But I am not sure whether the error come from this. Also try to set a larger ENCUT (1.3*ENMAX).
- Fri Apr 27, 2012 6:06 am
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Can you post your INCAR so that we can look into it ?
- Mon Apr 23, 2012 3:07 am
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Yes, the default is PSTRESS = 0, in the unit of 0.1GPa (kB) . It is not necessary to set PSTRESS.
- Wed Apr 18, 2012 11:11 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
You may need to update to the latest version of VTSTCODE.
LNEBCELL is the flag to turn on solid state NEB, which includes the cell variables in the reaction coordinates.
The paper on the SSNEB method can be found here:
http://theory.cm.utexas.edu/henkelman/p ... 074103.pdf
LNEBCELL is the flag to turn on solid state NEB, which includes the cell variables in the reaction coordinates.
The paper on the SSNEB method can be found here:
http://theory.cm.utexas.edu/henkelman/p ... 074103.pdf
- Wed Apr 18, 2012 6:34 pm
- Forum: VTSTTools
- Topic: NEB with ISIF=3,4 etc
- Replies: 23
- Views: 49912
Re: NEB with ISIF=3,4 etc
Yes, you can use the solid state NEB by setting LNEBCELL = True, ISIF=3, and IOPT =3
There are details discussed here:
viewtopic.php?f=2&t=1136
There are details discussed here:
viewtopic.php?f=2&t=1136
- Sun Apr 08, 2012 4:49 am
- Forum: VTSTTools
- Topic: how to acquire accurate POSCAR in saddle point from CL_NEB?
- Replies: 4
- Views: 10980
Re: how to acquire accurate POSCAR in saddle point from CL_N
The spline mep curve can be misleading sometimes. As long as the forces converged (usually 0.01 is enough), the climbing image is at the saddle point. The higher energy section on mep.eps is just the fault of spline.
- Fri Apr 06, 2012 7:02 pm
- Forum: VTSTTools
- Topic: Theoretical chemistry for dummies??
- Replies: 4
- Views: 10713
Re: Theoretical chemistry for dummies??
This lecture note is good:
http://makarov.cm.utexas.edu/resources/ ... theory.pdf
http://makarov.cm.utexas.edu/resources/ ... theory.pdf
- Fri Apr 06, 2012 6:53 pm
- Forum: VTSTTools
- Topic: how to acquire accurate POSCAR in saddle point from CL_NEB?
- Replies: 4
- Views: 10980
Re: how to acquire accurate POSCAR in saddle point from CL_N
You can get the climbing image number from neb.dat. The CONTCAR file in the folder with the name of that number is what you want.
As along as the EDIFFG is small enough, this saddle point structure is accurate. Do not optimize when you calculate the frequency.
As along as the EDIFFG is small enough, this saddle point structure is accurate. Do not optimize when you calculate the frequency.
- Mon Apr 02, 2012 5:06 pm
- Forum: VTSTTools
- Topic: solid state CI-NEB, not converge
- Replies: 34
- Views: 62859
Re: solid state CI-NEB, not converge
Yes, it is enthalpy in TSASE. I just compared the results between TSASE and VTST. Replacing the energies in nebss.dat with enthalpies from TSASE smoothes the path. I think this will solve your problem. You can do it by hand if your are in hurry. Just read enthalpy of each image from OSZICAR and divi...