User Parmeet Singh EP 066

14 votes

3 answers

5k views

Should I connect 2-3 laptops to form a supercomputer?

asked Jun 15, 2021 at 20:18

13 votes

1 answer

990 views

How do we know how much computational power is required for a particular calculation?

asked Jun 5, 2021 at 9:42

12 votes

3 answers

1k views

How can I submit jobs to an HPC scheduler?

asked Aug 2, 2021 at 16:54

11 votes

1 answer

222 views

Geometrical Optimization not converging, where am I going wrong?

asked Jun 8, 2021 at 11:11

9 votes

1 answer

573 views

Error while doing a band structure calculation in Quantum ESPRESSO

asked Jun 11, 2021 at 23:23

8 votes

0 answers

98 views

How to compare the stability of two nano-structures using ab-inito calculations? [closed]

asked Aug 16, 2021 at 19:37

8 votes

2 answers

189 views

Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian

asked Jan 21, 2022 at 8:08

8 votes

1 answer

256 views

Calculating enthalpy of a chemical reaction using DFT

asked May 31, 2022 at 20:15

8 votes

0 answers

149 views

Different Results obtained while doing multiple runs from same inputs in VASP

asked Sep 15, 2022 at 11:21

7 votes

1 answer

497 views

Is it possible for my laptop to get damaged when I perform DFT calculations on Small molecules

asked Apr 9, 2022 at 13:00

7 votes

0 answers

142 views

How to choose K point for a super cell

asked May 12, 2022 at 15:15

7 votes

2 answers

298 views

Are dispersion constant calculated differently for elements that are heavier than Xe?

asked Jun 9, 2022 at 14:44

7 votes

4 answers

2k views

Unable to install P4Vasp

asked Mar 10, 2022 at 20:04

7 votes

1 answer

203 views

Minimum number of kpoints for calculation of properties of nanoparticles in vasp

asked Mar 14, 2022 at 6:17

7 votes

1 answer

1k views

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

asked Jun 21, 2021 at 12:18

7 votes

0 answers

70 views

How to passivate the surface of ZnSe Quantum Dot and apply vacuum to it? [closed]

asked Jun 3, 2021 at 8:37

7 votes

1 answer

991 views

Running Quantum ESPRESSO on a GPU in Windows

asked Jun 11, 2021 at 23:15

6 votes

0 answers

138 views

How to run Quantum ESPRESSO on Google Cloud Services or Amazon Web Services [duplicate]

asked Jul 1, 2021 at 12:57

6 votes

0 answers

214 views

How to create a CIF using VESTA? [closed]

asked Sep 25, 2021 at 19:15

5 votes

1 answer

108 views

k-path for phonon band structure

asked Aug 5, 2022 at 5:35

4 votes

0 answers

35 views

Predicting the band gap or some other properties of materials before running any calculations

asked May 11, 2022 at 18:51

4 votes

1 answer

251 views

Evaluating absorption coefficient using VASPKIT for nanostructures (specifically quantum dots)

asked Mar 14, 2022 at 6:31

3 votes

0 answers

30 views

How to cut a Nano material from a cif file properly [closed]

asked Feb 21, 2022 at 1:51

3 votes

1 answer

295 views

DFT-D2 calculations in VASP and Gaussian

asked Jun 17, 2022 at 5:36

3 votes

0 answers

195 views

Tips for using Hybrid Functionals in VASP [closed]

asked Jun 28, 2022 at 18:59

3 votes

0 answers

44 views

Gold schmidt parameter calculation for perovskite materials [closed]

asked May 30, 2022 at 6:11

2 votes

0 answers

835 views

Setting MAGMOM in VASP for possible Magnetic configurations [closed]

asked Jun 21, 2022 at 21:04

Stack Exchange Network

27 Questions

Should I connect 2-3 laptops to form a supercomputer?

How do we know how much computational power is required for a particular calculation?

How can I submit jobs to an HPC scheduler?

Geometrical Optimization not converging, where am I going wrong?

Error while doing a band structure calculation in Quantum ESPRESSO

How to compare the stability of two nano-structures using ab-inito calculations? [closed]

Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian

Calculating enthalpy of a chemical reaction using DFT

Different Results obtained while doing multiple runs from same inputs in VASP

Is it possible for my laptop to get damaged when I perform DFT calculations on Small molecules

How to choose K point for a super cell

Are dispersion constant calculated differently for elements that are heavier than Xe?

Unable to install P4Vasp

Minimum number of kpoints for calculation of properties of nanoparticles in vasp

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

How to passivate the surface of ZnSe Quantum Dot and apply vacuum to it? [closed]

Running Quantum ESPRESSO on a GPU in Windows

How to run Quantum ESPRESSO on Google Cloud Services or Amazon Web Services [duplicate]

How to create a CIF using VESTA? [closed]

k-path for phonon band structure

Predicting the band gap or some other properties of materials before running any calculations

Evaluating absorption coefficient using VASPKIT for nanostructures (specifically quantum dots)

How to cut a Nano material from a cif file properly [closed]

DFT-D2 calculations in VASP and Gaussian

Tips for using Hybrid Functionals in VASP [closed]

Gold schmidt parameter calculation for perovskite materials [closed]

Setting MAGMOM in VASP for possible Magnetic configurations [closed]