[Wien] help required

2012-03-20 Thread arqum hashmi
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[Wien] help required

2012-03-20 Thread Stefaan Cottenier
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

[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further

2012-03-20 Thread Masood Yousaf
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[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further

2012-03-20 Thread Laurence Marks
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[Wien] help required

2012-03-20 Thread arqum hashmi
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[Wien] help required

2012-03-20 Thread Stefaan Cottenier
: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

[Wien] Charge analysis

2012-03-20 Thread bruce.tian
Dear all: How to analysis the charge distribution or transfer in materials for Wien2k? Thanks! best regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/9ec889b2/attachment.htm

[Wien] Charge analysis

2012-03-20 Thread Laurence Marks
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

[Wien] help required

2012-03-20 Thread arqum hashmi
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[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further

2012-03-20 Thread Laurence Marks
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

[Wien] question about the option 6 of the optimization

2012-03-20 Thread sufyan
should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/a5ee0a14/attachment.htm