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8:20 AM
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Q: Diagnosing faulty bands calculation

R WalserI computed the bands structure of CsPbI3 and I am not happy with the results. The Problem While performing the nscf calculation I kept getting the error c_bands too many bands are not converged. Going through the source code I saw that this error is triggered when the notconv parameter in PW/src...

 
 
12 hours later…
8:04 PM
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Q: Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

Pranoy RayThe range of properties I have access to are the following: 'spg_number', 'formula', 'formation_energy_peratom', 'optb88vdw_bandgap', 'magmom_oszicar', 'elastic_tensor', 'effective_masses_300K', 'kpoint_length_unit', 'maxdiff_mesh', 'maxdiff_bz', 'encut', 'optb88vdw_total_energy', 'epsx', 'epsy',...

 

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