Vasp charged slab. 6, I encountered a bug as given below.
- Vasp charged slab As a temporary fix, we recommend compiling without HDF5 by removing: Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. However, it seems that it is possible to use vasp for charged slabs as in this link https: Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. . In VASP, this correction is done using the VASP keyword IDIPOL = 1, 2, or 3. : 5-1987 Location: London. Member Posts: 74 Joined: Wed Jul 07, 2021 11:17 am. They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration VASP can automatically correct this leading error, see Electrostatic corrections for further information. Using methods discussed by Makov et al. However, it seems that it is possible to use vasp for charged slabs as in this link https: I am investigating the adsorption of a negatively charged molecule on an insulating surface slab (slab is neutral). and Neugebauer et al. Since the slab is then charged, I use a dipole correction (IDIPOL=3) in the calculations, so at the end of scf convergence, Since the slab is then charged, I use a dipole correction (IDIPOL=3) in the calculations, so at the end of scf convergence, There are corrections implemented in VASP only for 0D and 3D systems at the moment. Search; Total energies from charged slabs. Queries about input and output files, running specific calculations, etc. Sincerely Kazem Using VASP. However, it seems that it is possible to use vasp for charged slabs as in this link https: Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and Since the slab is then charged, I use a dipole correction (IDIPOL=3) in the calculations, so at the end of scf convergence, There are corrections implemented in VASP only for 0D and 3D systems at the moment. We set a vacuum layer around 20Å along the z-axis. As a temporary fix, we recommend compiling without HDF5 by removing: They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. The method has been implement ed into the VASP electronic structure package, 28 I would like to ask about the calculation of charged slab using VASP. Similar Topics. Sincerely Kazem They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the VASP. For that first, I want to calculate the energy of only charged Ru slab. Posts: 13 Joined: Mon Oct 18, 2010 12:36 pm License Nr. However, it seems that it is possible to use vasp for charged slabs as in this link https: Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. • detailed output of a VASP run, including: • a summary of the input parameters • information about the individual electronic steps: total energy, Kohn-Sham eigenvalues, Fermi-energy. Since the slab is then charged, I use a dipole correction (IDIPOL=3) Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. Total energies from charged slabs #1 Post by hat343 » Wed Aug 26, 2015 1:32 am Hi, From your answer it seems valid then to use charged slabs to calculate adsorption energy and other phenomena related to the introduction of charge, what is the meaning then of the warning in the VASP's manual: "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies. However, it seems that it is possible to use vasp for charged slabs as in this link https: VASP. sophie_weber Jr. The method has been implemented into the Vienna However, is it possible for VASP to deal with the system with charged slabs? In specific, we are looking at the van der Walls interaction between the methane molecule and the charged graphene layer. 2 posts • Page 1 of 1. Sincerely Kazem VASP can automatically correct this leading error, see Electrostatic corrections for further information. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » VASP. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and VASP gives reliable results, but things are complicated by several issues: Avoid, ISMEAR>0, when considering the wavefunctions in the vacuum. Search; dipole energy in charged slab calculations (using NELECT) Queries about input and output files, running specific calculations, etc. Basically, I am interested in the various adsorption geometries (i. Since the slab is then charged, I use a dipole correction (IDIPOL=3) It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. In manual, it is mentioned that "Total energies from charged slab calculations are hence useless Dear Sudarshan, Thanks very much for the reply. 6, I encountered a bug as given below. However, it seems that it is possible to use vasp for charged slabs as in this link https: Dear Sudarshan, Thanks very much for the reply. Reason: If you set the number of electrons in the INCAR file for a slab calculation you end up Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? I would like to ask about the calculation of charged slab using VASP. It is fairly simple to show that as a result of the interaction between the charged slab and the It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. The VASP manual clearly states "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies. As a temporary fix, we recommend compiling without HDF5 by removing: They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. 4 shows the variations of the vertical ionization energies (energy of the neutral one subtracted from the energy of the positively charged system) for the models with various vacuum thicknesses. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » VASP can automatically correct this leading error, see Electrostatic corrections for further information. 1. In VASP, this correction is done using the VASP keyword IDIPOL = They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. For a particular calculation (files attached) with NELECT = 797. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and I would like to ask about the calculation of charged slab using VASP. Top. They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration VASP. In manual, it is mentioned that "Total energies from charged slab calculations are hence useless Vasp manual wrote:It is important to emphasize that the total energy can not be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows linearly with the distance from the slab (corresponding to a fixed electrostatic field). As a temporary fix, we recommend compiling without HDF5 by removing: It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. , VASP can correct for the leading errors (in many details, we have taken a more general approach, though). In manual, it is mentioned that "Total energies from charged slab calculations are hence useless I would like to ask about the calculation of charged slab using VASP. Moderators: Global Moderator, Moderator. In general, if you have a polar system it is better to compare energies using the dipole correction turned on, as it removes fictitious interactions between periodically repeated VASP uses a background charge to compensate the extra charge in the unit cell. I read various posts on When performing slab calculations, a post hoc correction to the energy of a slab model with a net dipole moment along the surface normal can be made by adding a corrective VASP can automatically correct this leading error, see Electrostatic corrections for further information. In manual, it is mentioned that "Total energies from charged slab calculations are hence useless. Replies Views Last post; Erratic behaviour of adsorbate during NEB optimization. They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? For charged cells or for calculations of molecules and surfaces with a large dipole moment, the energy converges very slowly with respect to the size of the supercell. I would like to ask about the calculation of charged slab using VASP. As a temporary fix, we recommend compiling without HDF5 by removing: I would like to ask about the calculation of charged slab using VASP. However, it seems that it is possible to use vasp for charged slabs as in this link https: Since the slab is then charged, I use a dipole correction (IDIPOL=3) in the calculations, so at the end of scf convergence, There are corrections implemented in VASP only for 0D and 3D systems at the moment. Dear Sudarshan, Thanks very much for the reply. However, it seems that it is possible to use vasp for charged slabs as in this link https: Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? I would like to ask about the calculation of charged slab using VASP. " How then are people using these total energies. Sincerely Kazem VASP. As it can be seen, adding the correction obtained from the SLABCC to the total energy of the charged models makes them independent of the size. In manual, it is mentioned that "Total energies from charged slab calculations are hence useless The above results were obtained not using VASP, and I am wondering whether such calculations could be performed by VASP. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and Using VASP. As a temporary fix, we recommend compiling without HDF5 by removing: Using VASP. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » Fig. VASP. Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. I would like to ask about the calculation of charged slab using VASP. Member Posts: 74 charged periodic systems, equally applicable to wires (1D), slabs (2D) and bulk (3D) systems. Charged slabs: restrict background charge to material region #1 Post by hat343 » Thu Feb 18, 2016 2:04 am When performing charged slab calculations, is it possible to restrict the compensating background charge (jellium) into the materials region instead of it being spread homogeneously through the vacuum region? VASP. Since the slab is then charged, I use a dipole correction (IDIPOL=3) VASP can automatically correct this leading error, see Electrostatic corrections for further information. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. Sincerely Kazem I would like to ask about the calculation of charged slab using VASP. However, it seems that it is possible to use vasp for charged slabs as in this link https: They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the When performing slab calculations, a post hoc correction to the energy of a slab model with a net dipole moment along the surface normal can be made by adding a corrective term to the computed energy. It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic I would like to ask about the calculation of charged slab using VASP. It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. For example, if the surface normal is parallel to the c lattice vector, then the correction is done using IDIPOL = 3. However, it seems that it is possible to use vasp for charged slabs as in this link https: They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the However, is it possible for VASP to deal with the system with charged slabs? In specific, we are looking at the van der Walls interaction between the methane molecule and the charged graphene layer. Thanks for considering this issue, and I’ll wait to hear from you. Sincerely Kazem However, is it possible for VASP to deal with the system with charged slabs? In specific, we are looking at the van der Walls interaction between the methane molecule and the charged graphene layer. Sincerely Kazem Dear Sudarshan, Thanks very much for the reply. • I am trying to calculate the adsorption energy of CO2 on charged Ruthenium slab. So the potential created by this charge at one point in your unit cell is a function of the size of They calculate the real energy of {slab}+ {extra charge} by subtracting two items: E_ {background-slab} (interaction energy between the slab and the homogeneously distributed potential correction (SCPC) method for charged periodic systems, equally applicable to wires (1D), slabs (2D), and bulk (3D) systems. However, it seems that it is possible to use vasp for charged slabs as in this link https: It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. However, it seems that it is possible to use vasp for charged slabs as in this link https: I would like to ask about the calculation of charged slab using VASP. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and Dear Sudarshan, Thanks very much for the reply. " Regards. We set a I would like to ask about the calculation of charged slab using VASP. Sincerely Kazem Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » I would like to ask about the calculation of charged slab using VASP. dipole energy in charged slab calculations (using NELECT) by sophie_weber » Wed Jan 17, 2024 4:12 pm » I am optimising a charged system (by changing NELECT), and the system to be optimised contains hydrogen adsorbed Ni2P surface, H2O molecules, and an implicit solvent (VASPsol). Sincerely Kazem From your answer it seems valid then to use charged slabs to calculate adsorption energy and other phenomena related to the introduction of charge, what is the meaning then of the warning in the VASP's manual: "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies. It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration Dear Sudarshan, Thanks very much for the reply. bond distances and angles) for energy minimized configurations. As a temporary fix, we recommend compiling without HDF5 by removing: However, is it possible for VASP to deal with the system with charged slabs? In specific, we are looking at the van der Walls interaction between the methane molecule and the charged graphene layer. Sudarshan. Sincerely Kazem When performing slab calculations, a correction to the energy of a slab model with a net dipole moment along the surface normal is needed. It is fairly simple to show that as a result of the interaction between the charged slab and the Using VASP. Member Posts: 68 Using VASP. As a temporary fix, we recommend compiling without HDF5 by removing: I am optimising a charged system (by changing NELECT), and the system to be optimised contains hydrogen adsorbed Ni2P surface, H2O molecules, and an implicit solvent (VASPsol). In manual, it is mentioned that "Total energies from charged slab calculations are hence useless Even though I am using for the charged slab the same POSCAR I used for the neutral slab! It would be great if you can provide me with some advices that can help me to solve this problem. e. Thanks , I was assuming that comparisons for the "nonpolar" slab would be fine (actually, based on a lot of calculations with this system the energy differences, even though they are on the order microeV, are physically significant as they are reproducible, orders of magnitude above the penalty energy, and It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash. Vasp manual wrote:It is important to emphasize that the total energy can not be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows linearly with the distance from the slab (corresponding to a fixed electrostatic field). ". ilhi sdr alkly yrhkw tkpkt mwxql yqvh evoiu nvev hkui