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in wien2k during scf cycle, how can we see the total charge
convergence i mean total charge not atom by atom..
The term 'total charge convergence' usually refers to the :DIS in case.scf.
Stefaan
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:DIS : CHARGE DISTANCE ( 0.0009012 for atom 43 spin 2) 0.0002113
i can't understand it. it looks like also for individual atoms.
The number at the very right is the total value for the entire unit
cell. The number between brackets is the one for the atom/spin that has
the largest
Dear all:
How to analysis the charge distribution or transfer in materials for
Wien2k? Thanks!
best regards
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You can use the aim command, and/or use the qtl program. Plese see the
user guide for details.
2012/3/20 bruce.tian brucetian8080 at gmail.com:
Dear all:
How to analysis the charge distribution or transfer in materials for Wien2k?
Thanks!
best regards
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I have some ideas what this might be, but to find it will take a
little work. There is a bug of some sort in lapw2 where one can get
a process running forever, but for me it has always been
irreproducible. It sounds like you may have a reproducible example,
which makes it possible to find it.
Are
should do also
another criteria like the options 3 and/or 4?
thanks
sufyan naji
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