I'm facing a problem in calculating BAND structure of TiO2 surface using VASP, the error message shows "Segmentation fault (core dumped) " can any one help me?
(since I'm using Origin as a data analysis tool)
07 August 2016 9,964 4 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Global ‘Weather’ has stopped, as ‘aqua thermionic instituted by the ‘Global thermo atmospherics has instituted global thermodynamics of 120º C + and thus all waters are, or have boiled into a...
06 August 2024 8,716 0 View
I fabricated Ti3C2Tx using concentrated HF 40%, I plot an XRD as attached image below.. please let to know if I obtained it or not.
02 August 2024 6,789 4 View
Dear Researchers, Is it feasible to distinguish between alpha and alpha prime martensite in the Ti6Al4V alloy under rapid solidification in the as-cast state using XRD, in addition to...
30 July 2024 3,849 0 View
How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?
27 July 2024 739 2 View
Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...
25 July 2024 2,920 11 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...
22 July 2024 3,177 0 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View