Eric Welch

6 Questions 7 Answers 0 Followers

Questions related from Eric Welch

How to create a higher quality image than the default raster image in VESTA??

Is there a straight forward (and preferably free) option to convert the rather low quality png output by the raster image option on VESTA?? Thanks in advance for any help.

06 June 2019 1,371 3 View

Easy way to parse data from VASP EIGENVAL file??

Is there an easy way using command line (LINUX on Mac) or even python to parse data from the EIGENVAL output file of a VASP run?? Here is what I want to do: 1. Find every occurrence of a single...

05 May 2019 1,489 2 View

Is the k-point warning in VASP using HSE06 normal??

Is the warning noting the lack of symmetry in the kpoint grid for an HSE06 calculation using the IBZKPT file with added 0-weight kpoints normal?? It makes sense that the symmetry would be...

03 March 2019 1,433 1 View

How to determine appropriate value for isosurfaces in VESTA for charge density difference??

As the question states, I am trying to determine the correct value for the isosurfaces of the charge density difference of two slabs and an interface using CHGCAR files from VASP. I have used the...

02 February 2019 785 5 View

How to use bash scripting to create POTCAR in VASP??

I am trying to write a simple bash script to create a POTCAR based on user inputs ....i know i can use the read function to take in user inputs, but I am not sure how to do this for different...

01 January 2019 3,906 0 View

How to determine Pb 1s core levels in VASP and relevant band edge alignment using MacroDensity??

I am attempting to replicate figure 3b in ( J. Phys. Chem. C 2017, 121, 27351−27356, DOI: 10.1021/acs.jpcc.7b10000) and I am having a hard time determining the Pb 1s energy eignvalues in VASP....

09 September 2018 6,102 1 View