User Parmeet Singh EP 066

14 votes

3 answers

6k views

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

asked Jun 15, 2021 at 20:18

7 votes

4 answers

2k views

Unable to install P4Vasp

asked Mar 10, 2022 at 20:04

7 votes

1 answer

2k views

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

asked Jun 21, 2021 at 12:18

12 votes

3 answers

2k views

How can I submit jobs to an HPC scheduler?

asked Aug 2, 2021 at 16:54

7 votes

1 answer

1k views

Running Quantum ESPRESSO on a GPU in Windows

asked Jun 11, 2021 at 23:15

13 votes

1 answer

1k views

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

asked Jun 5, 2021 at 9:42

2 votes

0 answers

978 views

Setting MAGMOM in VASP for possible Magnetic configurations [closed]

asked Jun 21, 2022 at 21:04

9 votes

1 answer

642 views

Error while doing a band structure calculation in Quantum ESPRESSO

asked Jun 11, 2021 at 23:23

7 votes

1 answer

508 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

3 votes

1 answer

321 views

DFT-D2 calculations in VASP and Gaussian

asked Jun 17, 2022 at 5:36

7 votes

2 answers

299 views

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

asked Jun 9, 2022 at 14:44

8 votes

1 answer

292 views

Calculating enthalpy of a chemical reaction using DFT

asked May 31, 2022 at 20:15

4 votes

1 answer

285 views

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

asked Mar 14, 2022 at 6:31

7 votes

1 answer

283 views

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

asked Mar 14, 2022 at 6:17

6 votes

0 answers

254 views

How to create a CIF using VESTA? [closed]

asked Sep 25, 2021 at 19:15

11 votes

1 answer

239 views

Geometrical Optimization not converging, where am I going wrong?

asked Jun 8, 2021 at 11:11

3 votes

0 answers

234 views

Tips for using Hybrid Functionals in VASP [closed]

asked Jun 28, 2022 at 18:59

8 votes

2 answers

207 views

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

asked Jan 21, 2022 at 8:08

7 votes

0 answers

169 views

How to choose K point for a super cell

asked May 12, 2022 at 15:15

8 votes

0 answers

157 views

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

asked Sep 15, 2022 at 11:21

6 votes

0 answers

141 views

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

asked Jul 1, 2021 at 12:57

5 votes

1 answer

134 views

k-path for phonon band structure

asked Aug 5, 2022 at 5:35

8 votes

0 answers

99 views

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

asked Aug 16, 2021 at 19:37

7 votes

0 answers

74 views

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

asked Jun 3, 2021 at 8:37

3 votes

0 answers

48 views

Gold schmidt parameter calculation for perovskite materials [closed]

asked May 30, 2022 at 6:11

4 votes

0 answers

36 views

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

asked May 11, 2022 at 18:51

3 votes

0 answers

34 views

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

asked Feb 21, 2022 at 1:51

Stack Exchange Network

27 Questions

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

Unable to install P4Vasp

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

How can I submit jobs to an HPC scheduler?

Running Quantum ESPRESSO on a GPU in Windows

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

Setting MAGMOM in VASP for possible Magnetic configurations [closed]

Error while doing a band structure calculation in Quantum ESPRESSO

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

DFT-D2 calculations in VASP and Gaussian

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

Calculating enthalpy of a chemical reaction using DFT

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

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

How to create a CIF using VESTA? [closed]

Geometrical Optimization not converging, where am I going wrong?

Tips for using Hybrid Functionals in VASP [closed]

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

How to choose K point for a super cell

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

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

k-path for phonon band structure

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

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

Gold schmidt parameter calculation for perovskite materials [closed]

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

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