I've watched so many videos trying to understand this, and I finally understand after watching this one. This presentation was extremely helpful and easy to understand. Thanks!
Thank you so much, this is wonderful. Please my question just like the last guy asked for frequency, for the NEB calculation, should we use the KPOINT using for the optimization?
@@francismaduabuchienujekwu6546 You are welcome. If your k-points are converged with respect to the quantity you would like to calculate, say binding energy, you may proceed to NEB with the same k-point grid.
@@xyn222 Please can you explain the grep THz OUTCAR output for me. I did CO2 molecule calcualtion and this is what I have, dont really know what it means and how do I expalin it 1 f = 21.987014 THz 138.148485 2PiTHz 733.407827 cm-1 90.931014 meV 2 f = 21.944037 THz 137.878448 2PiTHz 731.974246 cm-1 90.753273 meV 3 f = 11.704253 THz 73.539991 2PiTHz 390.411846 cm-1 48.404917 meV 4 f = 11.296588 THz 70.978553 2PiTHz 376.813588 cm-1 46.718947 meV 5 f = 0.730759 THz 4.591497 2PiTHz 24.375509 cm-1 3.022179 meV 6 f = 0.420691 THz 2.643282 2PiTHz 14.032752 cm-1 1.739840 meV 7 f/i= 0.587453 THz 3.691075 2PiTHz 19.595316 cm-1 2.429510 meV 8 f/i= 6.035483 THz 37.922058 2PiTHz 201.322036 cm-1 24.960760 meV 9 f/i= 19.871848 THz 124.858505 2PiTHz 662.853486 cm-1 82.183388 meV
![Introduction to Density Functional Theory [Part One] Background](http://i.ytimg.com/vi/Ez_Fm4iTUeo/mqdefault.jpg)
I've watched so many videos trying to understand this, and I finally understand after watching this one. This presentation was extremely helpful and easy to understand. Thanks!
Thank you so much Dr. Manaschai for this fantastic tutorial lecture. It is highly beneficial for newbies to VASP.
Big thanks from Germany. This is very helpful. He is somebody who really tries to explain instead of talking smartassish bla bla
A very clear explanation. Great Presentatation
Nice and informative talk for the vasp users
Thank you.. all the papers explained nicely
Just one word "amazing"
Thanks a lot! Nice presentation!
Can we get the slides? It would really helpful .. And thanks. really good representation.
can we obtain the slides, please? is there a way to contact the presenter?
Thank you so much, this is wonderful. Please my question just like the last guy asked for frequency, for the NEB calculation, should we use the KPOINT using for the optimization?
yes
@@xyn222 thanks so mcuh
@@francismaduabuchienujekwu6546 You are welcome. If your k-points are converged with respect to the quantity you would like to calculate, say binding energy, you may proceed to NEB with the same k-point grid.
yinan xu okay
@@xyn222 Please can you explain the grep THz OUTCAR output for me.
I did CO2 molecule calcualtion and this is what I have, dont really know what it means and how do I expalin it
1 f = 21.987014 THz 138.148485 2PiTHz 733.407827 cm-1 90.931014 meV
2 f = 21.944037 THz 137.878448 2PiTHz 731.974246 cm-1 90.753273 meV
3 f = 11.704253 THz 73.539991 2PiTHz 390.411846 cm-1 48.404917 meV
4 f = 11.296588 THz 70.978553 2PiTHz 376.813588 cm-1 46.718947 meV
5 f = 0.730759 THz 4.591497 2PiTHz 24.375509 cm-1 3.022179 meV
6 f = 0.420691 THz 2.643282 2PiTHz 14.032752 cm-1 1.739840 meV
7 f/i= 0.587453 THz 3.691075 2PiTHz 19.595316 cm-1 2.429510 meV
8 f/i= 6.035483 THz 37.922058 2PiTHz 201.322036 cm-1 24.960760 meV
9 f/i= 19.871848 THz 124.858505 2PiTHz 662.853486 cm-1 82.183388 meV