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.

05 June 2019 1,270 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...

04 May 2019 1,367 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...

02 March 2019 1,371 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...

01 February 2019 530 5 View

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

08 September 2018 6,054 1 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Do we need to write protocol for a second study of a systematic review that has been registered and published?

I have conducted and published a systematic review and meta-analysis research with the topic related to public health and health pomotion (protocol was registed in PROSPERO). Now we want to...

03 March 2021 8,920 3 View

Ideas for Phd's Thesis on pricing (Marketing)?

Hi everyone, I'm studying Marketing and I would like to write my PhD thesis on the topic of pricing. Any specific ideas?

02 March 2021 9,706 5 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How to write a scientific report?

We are analysing scientific reports at University in great detail, so I wanted to find a scientific report about how to write a scientific report. Including detail such as what information to put...

02 March 2021 7,602 4 View

Could any one guide me, to write research proposal for grant? ?

We have one plant, the local people using this for controlling blood sugar, the toxicity and antidiabetic activity of the plant is not reported yet, please guide from whag should be the process ?...

02 March 2021 2,300 1 View

Energy minimization in LAMMPS using NVT ?

How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...

01 March 2021 2,294 3 View

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01 March 2021 3,905 5 View

How to Balance Bench work with Reading and Writing?

I am a second-year grad student. I am finding it difficult finding time to read literature and write (things like qualifying exam, thesis, grants). I find myself so busy with bench work that I...

01 March 2021 3,325 4 View

Which software is better to write systematic review paper?

We have seen some authors use some software to write review paper. As obvious, the study of all published papers concerning our studying field is not possible and these software can help us to...

27 February 2021 6,296 1 View