Comments (2)
AipingWang
commented on August 14, 2024
Hello, have you fixed this problem? I have come into it, the energy of the Iodine is far from reasonable. Is it a software problem or concerning to the implementation? I installed the vaspsol module onto the VASP5.4.1 version. Thank you very much for your time.
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Nemo0921
commented on August 14, 2024
Hi, I came across this post and wonder if anyone has solved this problem. I not only have problems regarding iodine but also bromine, but chlorine is fine.
For systems involving these elements (Br and I), the system either doesn't converge from the start, or suddenly undergoes an absurdly large energy change at some random electronic step and then never converges. My vaspsol is installed on vasp 5.4.4. Any related help would be greatly appreciated.
I have a more detailed version description of the problem posted on VASPforum:
https://www.vasp.at/forum/viewtopic.php?f=4&t=18343
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Related Issues (20)
- Patches for VASP 6.3 HOT 13
- 1. Free Energy or Energy calculated at T=0 K in the OUTCAR calculated using VASPsol. HOT 1
- Potential vs z calculated using VASPsol? HOT 3
- Confusion about DFT energy correction using FERMI_SHIFT HOT 3
- Unable to build VASP 5.4.4 with new Intel OneAPI compilers, mpi mkl HOT 1
- Water molecules at the intersection of implicit and explicit solvents behave abnormally HOT 3
- How to set the parameters in the isolated system of charged adsorbates? HOT 1
- Speed of solvation step with VASPsol HOT 1
- clear
- Fermi energy changes with the value of parameter NC_K
- VASPsol for solid-solid interfaces HOT 1
- How to get the profile of dielectric constant HOT 1
- add topic tags
- requesting pbz_patch_541 patch file
- VASPsol Patch File for VASP 6.4.3 HOT 1
- Will the uniform background charge be turned off after introducing VASPsol for charged slabs? HOT 2
- requesting pbz_patch_5.4.4 patch file
- VASP sol patch file for VASP 6.4 HOT 1
- Issue with optimization with vaspsol with EMIM (EB_K=8.81) HOT 2
- The change of EFERMI_ref in VASPsol++ has no effect on the calculation results HOT 1
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