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Generating Bloch State from Kohn Sham States in Quantum Espresso

As I understand it: Quantum Espresso performs an SCF calculation to find Kohn-Sham orbitals. These KS orbitals are stored in the wfc files. These are then used in ...
R Walser's user avatar
  • 447
2 votes
0 answers
13 views

DOS calculation with QE

I am doing a DOS calculation via QE and the following is my SCF file : <I'll add it later> My nscf file : <I'll add it later> My DOS file: <I'll add it later> My SLURM submission ...
Samira's user avatar
  • 61
3 votes
0 answers
24 views

Effective mass tensor

The (Inverse) effective mass tensor values at conduction band minimum i.e. for electrons and valence band maximum i.e. for holes are expected to be positive and negative respectively. The computed ...
AbPhys's user avatar
  • 871
4 votes
0 answers
14 views

The criterion about maximally localized Wannier function (WF)?

I heard that as the value of "num_iter(tag in wannier 90)" is higher, spread of Wannier function (=WF) is gradually lower in wannier 90. If so, is this procedure that minimize the spread of ...
Y. S. Lym's user avatar
  • 183
2 votes
0 answers
17 views

Packmol messing up the ligand bonds

I use Packmol to solvate my protein in a solvent and have a ligand in the protein file. The issue is that after solvation, the ligand bonds are changed and here you can see the result: The protein: ...
Noora's user avatar
  • 41
3 votes
0 answers
38 views

Plotting Siesta Band Structure in Origin

I have obtained .bands file for my system using SIESTA. I furthur used the utility gnubands to convert it into ...
Rafi Ullah's user avatar
2 votes
0 answers
20 views

Should I use dipole correction when calculating heterostructures using Janus TMD?

In Janus TMD structures, an internal dipole moment is formed. This formed dipole moment generates an electric field throughout the cell, and if it’s a heterostructure, the electric field generated by ...
윤준호's user avatar
2 votes
0 answers
26 views

To calculate dew pressure of hydrocarbon mixture by PC-SAFT

I'm trying to use the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) method to calculate the bubble point and dew point pressures of hydrocarbon mixtures, and subsequently plot the PT ...
xu yan's user avatar
  • 21
2 votes
0 answers
55 views

"Any further DFT definition will be discarded. Please, verify this is what you really want" error in elecuting &PROJWFC calculations

I encountered an error while executing the PROJWFC script. I have successfully run PROJWFC calculations on my computer for smaller systems without any issues. However, this error occurs only when ...
Thejan Hasaranga's user avatar
0 votes
1 answer
43 views

Should I use ZORA/DKH for my geometry optimization, or only for TD-DFT?

ORCA has implemented a scalar relativistic contracted version of def2-TZVP (with DKH or ZORA), which I used to study a copper-phenantroline system (for geometry optimization and TD-DFT). My question ...
farmaceut's user avatar
  • 615
2 votes
0 answers
19 views

LAMMPS thermodynamic integration giving wrong results

I am trying to compute solvation free energy of methanol in SPC\E water. I am using LAMMPS for that. When I try to switch off the electrostatic interactions to get $dU/d\lambda$ only for the ...
Sanji Vinsmoke's user avatar
1 vote
0 answers
12 views

Software to simulate doing electrolysis with sodium in aqueous solution where one can see electron flow from battery/all redox

I am requesting a picture/simulation or software that can show me the electron flow of the battery's electron flow as well as the electron flow of the metal in reducing anything it reduces in aqueous ...
Coo's user avatar
  • 131
3 votes
1 answer
62 views

Mesh cutoff convergence in SIESTA

By increasing mesh cutoff, the total energy of system is becoming less negativei i.e, increasing. My Siesta File settings for monolayer ZnO are as: ...
Rafi Ullah's user avatar
1 vote
0 answers
21 views

wrong number of Kpoints in Qantum Espresooo wainner90

enter code hereenter code here`i found this error for running this HSE06 function in QE Wainner90. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%...
sana maroof's user avatar
1 vote
0 answers
14 views

(AMBER) Questioning how mask works in MMPBSA

Note: this question was also posted on the AMBER mailing list, but I reposted this question here because I needed answers for this question quickly. Sorry if this is violating any rules... Dear AMBER ...
Leo's user avatar
  • 67
3 votes
0 answers
45 views

Why do my DOS calculations differ for different supercell sizes at higher energies?

Im still quite new to DFTs and tried to calculate the DOS of Nb using Quantum Espresso. I tried multiple models. This includes a primitive cell using 'ibrav = 3', a conventional cell using 'ibrav = 0' ...
Niklas's user avatar
  • 31
1 vote
0 answers
42 views
+100

How to perform band structure calculation of a bulk, nonmagnetic superconductor with spin-orbit coupling using vasp?

I'm new to VASP and I'm trying to calculate the band structure of a bulk, nonmagnetic superconductor with a tetragonal crystal structure. I'm including spin-orbit coupling (SOC) in my calculation ...
Nilabja Kanti Sarkar's user avatar
2 votes
1 answer
32 views

Quantum espresso HSE06 calculation process

This is my scf input file ...
sana maroof's user avatar
4 votes
1 answer
55 views

Assessing excited state lifetime with TD-DFT

My question is brief — is it possible to estimate excited state lifetimes using computational chemistry (DFT/TD-DFT) tools? I am aware this may be a rough approximation (e.g., neglecting non-radiative ...
farmaceut's user avatar
  • 615
3 votes
0 answers
19 views

How to select q-points for phonon dispersion?

today I'm simply asking what are the principles behind the selection of the q-points to calculate the phonon dispersion in the "Quantum ESPRESSO" code: expecially I'd like to ask whether the ...
Martino Napoli's user avatar
3 votes
0 answers
35 views

Quantum Espresso HSE06 calculation for 2D materials

How can I perform HSE06 calculations for 2D materials using Quantum Espresso? I'm working on $\ce{MoS2}$. ...
saba saba's user avatar
  • 101
2 votes
0 answers
16 views

Equation of State using ev.x Package of Quantum ESPRESSO

I have several data points of Energy and Volume of unit cell of hexagonal monolayer. I want to fit Birch-Murnaghan Equation of State to get equilibrium volume. Is it possible to get equilibrium ...
Rafi Ullah's user avatar
3 votes
0 answers
22 views

Quantum Espresso error in Wainner90

When I run my input file (open_grid.x) in Quantum ESPRESSO, I face this error. How can I solve this error? ...
saba saba's user avatar
  • 101
2 votes
0 answers
24 views

What's the origin of the error "q not allowed" in q2r.x usepackage?

I have calculated the phonon dispersion on the single-cell level with Quantum ESPRESSO with using this procedure: at first I performed a self consistent field calculation: ...
Martino Napoli's user avatar
2 votes
1 answer
39 views

How to add more electrode layers between the electrode and the scattering region for graphene nanoribbons?

I am repeating results from the paper : 10.1103/PhysRevB.81.205437. my transport device is described in the following image: The following is part of the output. ...
xinbiao wang's user avatar
3 votes
0 answers
28 views

How to decouple the Lennard-Jones (LJ) interaction between two particular atoms in a same molecule?

I would like to decouple the lennard-jones (LJ) interaction between two atoms of the same molecule. These atoms obviously doesn't have any bonded interactions between them, so only the non-bonded ...
Roshan Shrestha's user avatar
3 votes
1 answer
81 views

What are some good references for periodic Hartree-Fock calculations?

I am looking to implement a Hartree-Fock program to study periodic, condensed matter system, however, I literally cannot find a single reference or example anywhere for how to do this. In the past, I ...
meer23's user avatar
  • 31
5 votes
0 answers
66 views

Theoretical explanation on calculating 'total magnetic moment' and 'absolute magnetic moment' in Quantum ESPRESSO

Could someone please provide a comprehensive theoretical explanation of how Quantum ESPRESSO calculates the total magnetic moment and absolute magnetic moment of a material, as well as the ...
Thejan Hasaranga's user avatar
3 votes
1 answer
60 views
+50

Dipole moment of electron-attached state in ORCA EA-EOM-CCSD

I am trying to calculate the electric dipole moment of some (neutral) doublet molecules using ORCA 5.0.3. The molecules of interest have a nice interpretation as having 1 electron attached to a closed-...
pQ12branch's user avatar
7 votes
1 answer
316 views

What is the computational scaling of DFT energy vs gradient vs Hessian?

I am trying to understand the computational expense of calculating only the energy, versus the gradient/Hessian of the DFT energy with respect to nuclear coordinates. How do these scale with the size ...
S R Maiti's user avatar
  • 7,131
2 votes
0 answers
17 views

Physical Properties from Variable Cell Relax Calculations in Quantum ESPRESSO

I want to know what physical quantities can I calculate using the output file of variables cell relax calculations (vc-relax) in Quantum ESPRESSO or using its post processing tools.
Rafi Ullah's user avatar
4 votes
1 answer
59 views

SLURM job script: Why is the tmp local directory deleted before archiving can occur?

I wrote a SLURM job script to run a computational chemistry calculation using the CREST program (part of the xtb software package). In the script, I create a temporary directory on the local storage ...
lay lay's user avatar
  • 161
2 votes
0 answers
17 views

What is the difference between .dyn and .dmat in Quantum ESPRESSO?

I'd like to ask to everyone a very basic question regarding Quantum ESPRESSO. What's the difference between .dmat and .dyn files? I know I have been bothering you with very trivial questions, but I ...
Martino Napoli's user avatar
4 votes
1 answer
68 views

Vacuum region in SIESTA

I have been using QuantumEspresso (QE) for quite some time, but I have been thinking about trying SIESTA for some of my structures that are in a slab geometry with vacuum on either side. QE will use ...
lucian's user avatar
  • 283
1 vote
0 answers
18 views

How significant is COHP for ionic inorganic material?

For ionic materials such as NaCl, Li2O, MgO, metal atoms Li, Na, Mg donate their electrons to Cl, O. The electron overlapping between positive ions (Li, Mg) and anions is small. Does this mean COHP ...
Binh Thien's user avatar
  • 2,147
2 votes
1 answer
33 views

Transiesta issues: system coordinates of atoms does not coincide with the electrode coordinates found in systemlabel.TSHS

I am repeating results from the paper : 10.1103/PhysRevB.81.205437. my transport device is described in the following image: First, I do a calculation on the electrode. Here is the POSITION file. <...
xinbiao wang's user avatar
3 votes
0 answers
26 views

martinize issue

PS C:\Users\MALINE\Desktop\martini> python martinize.py -f polypropylene.pdb -o output.pdb ...
068 MALINE M's user avatar
7 votes
0 answers
31 views

How to determine if hybridization takes place between orbitals in an ab initio calculation using Quantum ESPRESSO?

I'm using Quantum ESPRESSO to determine the electronic properties of systems. Now I want to confirm if hybridization takes place between orbitals. I have generated density of states and projected ...
Rafi Ullah's user avatar
4 votes
0 answers
25 views

How to estimate TFLOPS for calculation in Quantum Espresso?

My question is related to this. But I am more interested in knowing if there is a way to estimate computational requirements in terms of TFLOPS. I was talking to someone who works in hardware design, ...
R Walser's user avatar
  • 447
2 votes
0 answers
20 views

Calculation of spin-seebeck coefficient

I have been working with the calculation of transport properties of ferromagnets using the BoltzTraP2 package. I have managed to compute Seebeck coefficient, electrical conductivity, and power factor ...
F.N.'s user avatar
  • 61
3 votes
0 answers
36 views

Change in k-points sampling method during different DFT steps

Does using different k-point sampling methods at different steps of DFT calculations, e.g. Monkhorst-Pack in SCF and Gamma in non-SCF step (leaving others unchanged) lead to inaccurate results ...
AbPhys's user avatar
  • 871
4 votes
0 answers
34 views

Calculating lattice constant using QE with ASE

I'm trying to follow simple example of determining the lattice constant (https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html), but using QE instead of EMT. Here is ASE code I use: ...
Mateja Jovanovic's user avatar
2 votes
1 answer
68 views

Why does SIESTA 5.0.1 fail to run in parallel but working in serial execution?

I am trying out SIESTA for the first time and while it seems to run without any problem for a serial execution, I am encountering an error everytime I am assigning more than 1 processor. So, the ...
Abdul Muhaymin -Free Palestine's user avatar
4 votes
1 answer
31 views

ASE EquationOfState error

I am running QE with ASE using Ubuntu WSL and trying to recreate simple case of calculating lattice constant (https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html). Here is part of the code that is ...
Mateja Jovanovic's user avatar
6 votes
1 answer
192 views

Does the Grimme D3 correction improve band gaps of vdW heterostructures?

I am doing band structure calculations of 2 by 2 by 1 MoS2/MoSe2 van der Waals heterostructure in Quantum Espresso. I have noticed that adding Grimme DFT-D3 correction to PBE functional has very ...
Rafi Ullah's user avatar
3 votes
0 answers
18 views

Wannier90 input file for QE output

I want to plot HSE band structure of g-C3N4 with Wannier90. I have done the SCF calculation with Quantum_Espresso, but I don't know how to set the win and ...
M Mm's user avatar
  • 31
3 votes
0 answers
16 views

Interpretation of Spin Density for FeCl₂ Monolayer Visualized in VESTA

I have performed spin density calculations for an FeCl₂ monolayer using VASP and visualized the results in VESTA. While I can see the spin density distribution, I am seeking guidance on how to ...
Farah Shehzadi's user avatar
2 votes
0 answers
31 views

How to visualize geometry optimization using VESTA?

Using XCrySDen, I can generate animation in GIF/MP4 format from the Quantum ESPRESSO relaxation calculation output (as shown below). I know it is also possible through ASE to visualize the BFGS ...
Abdul Muhaymin -Free Palestine's user avatar
5 votes
1 answer
174 views

Different outdir directories in one Quantum ESPRESSO run

I'm planning to use epsilon.x code of Quantum ESPRESSO to calculate the dielectric function. For converged results, it is said to find the optimal values for nband and k points. My procedure for this ...
Rafi Ullah's user avatar
5 votes
0 answers
28 views

Reference of Fermi energy in Quantum Espresso

I want to know what is the reference of Fermi energy calculated in scf run of Quantum Espresso.
Rafi Ullah's user avatar

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