Questions tagged [vasp]
Questions about or related to the Vienna ab-initio Simulation Package (VASP).
371
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Density Functional Perturbation Theory
What is the difference between density functional perturbation theory (DFPT) and many-body perturbation theory (MBPT)? Also, please help me understand why approximations like PBEsol are considered as ...
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29
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3
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1
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VASP calculation error
I got the error when running Vasp Calculation: Error EDDDAV: Call to ZHEGV failed. Returncode = 11 1 1. Can any one help me solve this problem?
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DFT calculations [duplicate]
What is the best way to learn DFT (Density Functional Theory) for beginners?
I want to learn DFT (both simulation and theory). I am a beginners in this field. What is the best way to learn it?
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2
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Can someone guide me on how to get the k-point file for a VASP simulation?
I have a system with box dimensions of 21.0 * 21.0 * 80.0 for x,y and z directions. How may I generate the KPOINTs mesh for this system for VASP simulation? Any reference on this is hugely appreciated....
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1
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VASP with VDW dispersion corrections for a large system
I have been trying to find the binding energy of a water molecule with a crystalline silica slab and want to use vasp. whenever I try to use vasp for this purpose i get this error. Also, can someone ...
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Interface area used in the binding energy
I am searching about binding energy calculation for heterostructure and found this article. In the attached refrence artice; Eb = (ECrI3/MoSeTe − ECrI3− EMoSeTe )/S, where ECrI3/MoSeTe, ECrI3, EMoSeTe,...
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What are most fundamental things you must check before theoretical prediction of novel 2d materials?
For prediction of novel two dimensional materials using Density Functional Theory, what are the most important concepts one should check out before formulating new structures.
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Electron-phonon coupling plotted as function of phonon bands
I'm looking to superimpose electron phonon coupling (EPC) constants per phonon band per k-point as is done in Figures 6c and 6d in this paper, essentially a "fat band" plot where the ...
user4763
3
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1
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PyProcar band-structure plot error
I am getting the following error when trying to plot band-structure using PyProcar. I posted a comment in author's github page as well (see at the bottom). In the meantime, I wonder if anyone could ...
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1
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Steps in case of ICHARG=11 in VASP
I am confused regarding the steps when we use ICHARG=11.
This is used to plot the band structure.
This means we are starting the calculation from a pre-converged
CHGCAR file and keeping the density ...
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0
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40
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VASP: HS06 hybrid functional bandstructure with downsampled fock operator
I am using vasp 6.2.0 to calculate bandstructure with HS06 hybrid functional. I have done
a DFT self-consistent calculation with GGA functional, on a uniform 20x20x20 grid; from this I copied the ...
2
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Primitive Translation Vectors from Lattice Vectors (with varying Space Groups)
I am looking at some raw POSCAR data of some Primitive Cells, and I wonder how I can get a simplified directional representation of the lattice vectors. I have two examples:
Example 1:
...
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Excited state frequency for periodic systems
Is there any way to calculate the excited state frequencies of a period system using DFT?
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Install pyvasp: how to compile vasp 6.2.0 with hdf5 support
The following makefile.include was supplied to me, which was used for an existing installation of vasp 6.2.0 without hdf5 support. I am trying to modify it to recompile vasp with hdf5 support, in ...
6
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Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?
This is a general question regarding the practices of doing optical calculations and the role of the ionic contribution to the dielectric function (with heavy reference to VASP).
Based on VASP's ...
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1
answer
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DFT Treatment of Unbalanced Charges in Solids
This is a general question about how we treat unbalanced charges in density functional theory (DFT), which might arise when we model charged defects. In VASP, I ...
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VASPKIT usage for Band structure calculation for HSE06 calculation
I was calculating the Band structure for HSE06 Functional using VASPKIT as has been described here. But some seniors of mine told me that this method is not reliable in order to calculate the Band ...
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1
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How to simulate the electron transfer during OER with AIMD?
I am trying to simulate the electron transfer from adsorbed H2O molecule to the electrode with AIMD. I guess I need to set up an external electric field, so the electron inside the H2O molecule would ...
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Which Exchange Correlational Functional should be chosen for calculation of optical properties in VASP using LOPTICS tag?
I am planning on calculating optical properties mainly dielectric constant using LOPTICS tag in VASP. Now for my electronic calculations I have been using HSE06 mainly because of higher accuracy of ...
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3
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1
answer
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Discrepancy in forces between AIMD and relaxation
I am a bit perplexed to see substantive differences in forces (as taken from OUTCAR with ASE) computed when I take AIMD frames and run static electronic relaxations on each one (no additional ionic ...
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VdW-D3 correction with HSE06 functional in VASP
I am trying to account for Vander waals correction in VASP. Now doing this for PBE is easy all one has to do is set IVDW=11 but the VASP webpage for DFT-D3 says ...
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65
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Calculating strain field. Need idea on how to do that
Recently I am learning VASP. I am trying to see different properties of two-level system (TLS). For example, checking amorphous silicon as a test case (along with it's vacancy structures as well). ...
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Optimizing geometry of materials under pressure using VASP
I am currently trying to reproduce the results of [1], wherein they have pressurized $\ce{Cs_2SnI_6}$ from $0$ to $20$ GPa.
I ran calculations with PBEsol and used the PSTRESS tag in order to optimize ...
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3
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1
answer
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How to carry out Spin-projected band structure calculation( as shown in figure)using VASP?
How to carry out Spin-projected band structure calculation( as shown in figure)using VASP?
I couldn't find any good source for this kind of plotting, is there a code for this kind of plotting other ...
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One query about making the bilayer structure
I want to make one 2d bilayer structure in AB stacking. I made it first in AA stacking. Now I need to figure out how to convert that structure in AB stacking. In literature, I read, "By laterally ...
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NCORE tag when performing hybrid-functional calculations
Do you set NCORE when performing hybrid-functional calculations?
I heard that NCORE can be set for VASP6, but when I do not set ...
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3
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Extracting data from a file, using python or bash. Requesting help
I have some directories, named ‘abc-000, abc-001, abc-002, …… abc-100’. The path of the directory can be, for example, \home\abc-000 and so on.
Inside each directory, there is a file named ‘OUTCAR’. ...
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How to include the spin-orbit coupling strength of only two or three elements in VASP?
I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says:
"To understand the origin of the SIAin monolayer MnBi2Te4, we performed the ...
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1
answer
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Electronic Convergence Issues with Nonlocal vdW-DF Functionals (in VASP)
Compared to say the DFT-D3 type of dispersion corrections (set with IVDW in VASP), I've found the nonlocal vdW-DF functionals (described here in the VASP Wiki) to be much more difficult to converge ...
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DOS calculation with HSE06 [duplicate]
What is the sequence of calculating DOS with HSE06 in VASP? Need information on this. I would be grateful if you could write down the sequence.
2
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1
answer
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Studying computing on HSE06 in VASP
I optimized the structure in PBE. Can anyone help me with HSE06 to calculate the optics and DOS of the material from this step? I would be grateful if you could write step by step.
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Calculation of DOS in HSE06
Do I do rest, scf, dos steps when calculating DOS like PBE in HSE06? Can anyone help me with this?
2
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1
answer
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How do I do an HSE06 calculation in VASP?
I wanted to calculate the HSEO6 crystal lattice parameter. From which stage of the PBE calculation do I copy the WAVECAR? Is it after relax or ...
5
votes
1
answer
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Change in space group upon application of stress during geometry relaxation in VASP
I am trying to duplicate the results of this study using VASP. Where they have observed that the structure of $\ce{Cs_2SnI_6}$ switches from Fm-3m to I2/m upon application of pressure more than 3.3 ...
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3
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1
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The result of vasp static calculation is different when NSW= 0 and ≠ 0
I'm doing a static calculation. IBRION is set to-1, but NSW forgot to set it to 0. I found that the energy of the second ion step is not the same as that of the first ion step. The structure has not ...
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4
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1
answer
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Elastic Calculation and dipole tensor calculation using VASP
I am a beginner in learning DFT calculation with VASP. I have just done a relaxation calculation. I want to learn calculating two properties of materials, using VASP. One is the elastic properties (...
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126
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Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method
My question is mainly one about consistency in the smearing method used for a standard "geometry relaxation + band structure (BS) + density of states (DOS)" set of calculations. This is a ...
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5
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1
answer
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Bash script - making set of subdirectories according to some file names in the directory
I have a set of files like this in a directory named 'test':
cij_000.POSCAR cij_001.POSCAR cij_002.POSCAR ....... cij_029.POSCAR
It has also four other files in ...
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4
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0
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Query about optical absorption spectra
I have one query about data obtained in the optical calculation (absorption coefficient) using GGA. The output came in the format energy xx yy zz xy yz zx for bulk system. I have seen in the ...
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1
answer
301
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VASP symmetry related error
I am a user of the VASP code. I relax the atomic positions of a supercell containing an impurity atom. For relaxation, I set
ISYM = 0
Then, I try to perform a ...
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2
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0
answers
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How to create doped possible structures for the calculation in VASP [duplicate]
I want to find the doped structure of a compound. So i need to know how we can find the possible structures after substitution or interstitial doping? for example i want the possible structures for 6:...
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149
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Different Results obtained while doing multiple runs from same inputs in VASP
I have been trying to optimize the parallelization parameters in VASP. By varying the parameters(such as KPAR and NCORE) I am trying to reduce the Elapsed time that is printed at the end of each line. ...
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Why do pseudohydrogen atoms have a charge of 0.75e when calculating GaAs surfaces?
In the literature[1,2], when calculating GaAs or GaN surfaces by DFT (using package VASP), pseudohydrogen atoms with q=0.75e for the dangling bond of As and N, and q=1.25e for the dangling bond of Ga. ...
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How does charge mixing work?
When doing DFT calculations on certain magnetic materials, convergence can be difficult. This problem can be solved by changing the mixing parameters (e.g. AMIN and BMIX in the INCAR file of VASP). My ...
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1
answer
425
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Learning how the DFT codes work
I am a beginning PhD student studying topological materials and strongly-correlated systems, such as high Tc superconductivity. I am using density functional theory in my work. I am wondering what I ...
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1
answer
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Writing POSCAR for monolayer and mulitiple layers for 2D materials
I am learning how to write POSCAR for monolayer and multiple layers of 2D materials like Bi2Se3, could you please provide some useful hints how to write POSCAR quickly especially for multiple layers, ...
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Magnetic moment becomes half with SOC
I have one 2d sysytem with 96 atoms in the supercell and I perfromed the relaxation with 551 k-mesh using GGA and I obtined a magnetic moent of 2 mub. For the same system when I performed the ...
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How to create the supercell to simulate a disordered solid solution?
I am trying to simulate the DOS of a disordered semiconductor (Cd0.5Zn0.5S), my plan is to get the .cif file of CdS first, and build a supercell, then I should ...
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641
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SOC calculations in VASP
I have a question regarding spin-orbit coupling (SOC) calculation in VASP.
For applying SOC in any system, should tags related to SOC be included in relaxation or in the SCF cycle? If it is in the SCF ...
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