[Wien] -NI switch in mini

2010-10-27 Thread Kakhaber Jandieri
Dear Prof. Blaha, Using "min -NI" I managed to continue the sequence of scf cycles from the point where it was stopped. Thank you very much. Peter Blaha wrote: > I doubt your analysis. min does not even know if you run mpi > parallel or not. > > min NEVER runsx dstart, > but eventually

[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao
> Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/12269579/attachment.htm>

[Wien] Orbital moment

2010-10-27 Thread Jin Hyo-sun
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[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao
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[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

2010-10-27 Thread Ghosh SUDDHASATTWA
Thank you Gerhard, My idea was to calculate enthalpy of formation of a typical Laves phase AB2 And for all the individual components I used Run_lapw -cc 0.0001 -ec 0.0001 -so -i 90 -p I thought it might work for AB2 as well. But I did not get a smooth variation of the volume with energy. I als

[Wien] Orbital moment

2010-10-27 Thread susanta mohanta
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[Wien] Fw: Optimization problem

2010-10-27 Thread Mahmoud Farout
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[Wien] Fw: Optimization problem

2010-10-27 Thread Mahmoud Farout
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[Wien] W2web connection error on fedora 10

2010-10-27 Thread Mahmoud Farout
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[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

2010-10-27 Thread Ghosh SUDDHASATTWA
same accuracy of charge and energy convergence. SUDDHASATTWA GHOSH -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/5746d319/attachment.htm>

[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Peter Blaha
init_lapw will determine the symmetry by itself and will find out that you do not have inversion symmetry. No need to worry. Am 27.10.2010 09:12, schrieb Bin Shao: > Dear all, > > I intend to initialize a complex calculation by using init_lapw, but I have > no idea how to make it for the informa

[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

2010-10-27 Thread Gerhard Fecher
Check which criterion was not met charge, energy, or both. Before trying to sharpen the convergency criteria, check if the number of k-points and plane waves are sufficient to meet that criteria. This is for magnetic systems more critical than for non-magnetic ones. In systems with more than one

[Wien] W2web connection error on fedora 10

2010-10-27 Thread Gavin Abo
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[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

2010-10-27 Thread Gerhard Fecher
Do you realy need the charge convergency ?cc 0.0001 for the volume optimization ? What for ? For a rough estimate ?ec 0.0001 may be fine, you can sharpen the convergency criteria afterwards. Then try for example ?cc 0.001 ?ec 0.1 and increase the k-points (copy the clm files don't use cha

[Wien] Optimization problem

2010-10-27 Thread Mahmoud Farout
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[Wien] W2web connection error on fedora 10

2010-10-27 Thread Mahmoud Farout
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[Wien] necessary modification to brj.f90

2010-10-27 Thread Mohamad Monazam
calculation. I had problem with mbj in parallel mode, you already reported, with my case and I hope this fixes it up. best regards, mohammad -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101