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11:57 AM
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Q: convergence not achieved after 80 iterations

Roman PunkI am trying to run scf for bands calculations.However,the convergence not achieved after 80 iterations is shown in output file. &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-04 forc_conv_thr = 1.0000000000d-03 outdir = './out/' prefix = 'aiida' pseudo_dir = './' tprnfor = .true....

density-functional-theory quantum-espresso condensed-matter solid-state-physics numerical-convergence
 
 
10 hours later…
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9:35 PM
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Q: How can we identify the symmetry of the molecule from its IC table?

Hemanth HaridasWe are given the IC table for benzene in CHARMM format, which can be written as follows: C1 C2 C3 C4 1.42 120 0.000 120.00 1.42 C2 C3 C4 C5 1.42 120 0.000 120.00 1.42 C3 C4 C5 C6 1.42 120 0.000 120.00 1.42 H1 C1 C2 H2 1.00 120 0.000 120.00 1.00 H3 C3 C4 H4 1.00 120 0.000 120.00 1.00 H5 C5 C6 H6 1...

molecular-modeling symmetry algorithms
 

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