Recent content by ramana3797

could anyone give me a step by step guide to using VASP for DFT calculations. I have tried using vaspwiki and other online resources but they don't give an easy to understand workflow and are sometimes contradictory.

Hello and thank you in advance for your help. I am new to VASP and computational physics and don't know what steps to follow to determine if a material has gas sensing properties and how to determine them. Could you please tell me what calculations to run, their steps and order in which I have...

Are the K-point mesh and monkhorst pack same. I was reading research papers using VASP and in some papers as the number of cells increases the Monkhorst Pack increases but in others the K-Point mesh decreases. Could some one clarify how these are used in the calculations.

Are the K-point mesh and monkhorst pack same. I was reading research papers using VASP and in some papers as the number of cells increases the Monkhorst Pack increases but in others the K-Point mesh decreases.

I found that each atom is only allowed 3 characters and there were 4 in the input file

I am using BURAI for quantum espresso calculations and am getting the error ATOMIC_POSITION nonexistent. I have attached the scf .in file and the crash file. I am using the CIF file of LaFeO3 I downloaded from materials project. Any help would be appreciated as I am not very familiar with these...

I check and found that m4 was not installed and after installing it the make all command ran without error. thank you for your help.

thanks for that

it isn't here

its 170KB

this is the txt file

it is a .txt file and I opened it using notepad . don't know what to do about the warning. I tried to attach the txt file but it only shows the uploading progress then when i post the attached file is missing.

yes its on the 672nd line, after the make all command is executed but not sure what it means or how to fix it. i tried to search online but couldn't find anything.

this is the link to the file from my google drive

i can't attach the file it doesn't show up after uploading it