UT theoretical chemistry code forum

you are right....it is the electronic convergence...thx

Hey, there, I am running a dimer in DFT-D and start to see some error message that i dont understand; any insight would be helpful. Simply put, this is from the transition state of a set of pre-converged NEB calculation (0.05 eV/A) and the out info as follows: running on 64 nodes distr: one band on ...

my apology...i picked up the wrong file....yes...it does work nicely....sorry

i am wondering if the standard nebscripts works only for orthorhombic supercell ( three supcell vector orthorhombic perpendicular to each other)? I had a great experience using, for example, nebmake.pl to do calculations for orthorhombic supercell , eg POSCAR: xxx 1.00000000000000000 15.361248016357...

yes, we do have this problem and it appears to be associated with the writing of OSZICAR at the very last step in dynmatrix, giving error and a strange core file. Based on OUTCAR, the calculation has finished nicely.

i will upload the attachment soon and great thanks

vmd could certainly do this frame by frame

Could you elaborate a bit more regarding making smaller dynamic step in the IOPT=3 setting? I belieave you are referring to the tag of Timestep? Do you think it is a good idea to reduce Maxmove? This is a typical curve i got using nebconverge.pl; with a spike initially at 0.5 eV/A, and later to 0.03...

Hello, everyone, I am running an NEB calculation using the Austin versioned quick min (default setting); while it runs reasonably, but i am puzzled when i looked at the progression of the force using nebconverge.pl script and saw a very periodic force spikes of every7-8 ionic steps. I am wondering w...

Thanks and we really appreciate this

No, we still have the problem; we will get back to u soon and great thanks

Dear Prof. Henkelman,

could you please tell me how to reference DYNAMICAL MATRIX in a manuscript that is about to be out? we used this method to do zero-point energy correction.

with regards,

Kai

personally my favorite one is FIRE. use quick min with a small displacement 'maxmove=0.02' for 30 steps until the force is down to ~1ev/A; and then move to more powerful alogrithem with large displacement.

i have to add some here regarding this since i was puzzled at this for a while; the simple anwser is: it depends; i did comparable calculations using CINEB for C2H5Br and C4H9Br on Silicon and found that the TS geometry converged for C2 at ediffg=0.1, but not for C4. C4 converges when ediffg=0.02 is...

a quick post note: My favourite optimizer in standard DFT, FIRE is behaving rather strange with the DFT+D2; the austin versioned quick min seems to work reasonably

Dear all, I am wondering if anyone has ever tried to run CI-NEB calculations with the DFT-D2 method (Grimme's vdW method); It appears that i am struggling with this method to run an CI-NEB to a very satisfying way; the force could only get down to 0.1 eV/A. And all the tricks i had based on standard...