[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread shwetha gummula
* Fran?ais >>>> >>>> >>>>___ >>>>Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>> Wien at zeus.theochem.tuwien.ac.at> >>>> >>>> http://z

[Wien] A question regarding magnetic/spin calculation in Wien2k please

2012-03-09 Thread Fecher, Gerhard
and not to forget, if the symmetry of the structure you use does not allow for antiferromagnetism then you will not find it. NOTE: Symmetry is everything Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg -

[Wien] A question regarding magnetic/spin calculation in Wien2k please

2012-03-09 Thread Rocquefelte
If you start from a ferromagnetic situation, you will converge towards a ferromagnetic state (I never encounter other situations). However, it does not mean that you will find the global minimum in terms of magnetic structure. It simply means that you have converged the electronic density related

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread shwetha gummula
t;> gmail.**com >> > >> >> >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > > P.Blaha > --**--** > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > --**--** > -- > > > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/dcba1c3b/attachment.htm>

[Wien] Core separation energy & RMT, please let us know the values

2012-03-09 Thread 泉　康雄
Dear wien2k users: Thank you for kind replies from Dr. Rocquefelte and Dr. Cottenier. When we begin to start wien2k for zinc oxide, the R0 value for zinc is set to 0.0001. This is the problem. We asked the installation of wien2k to computer company, and I cannot know how the R0 value is mo

[Wien] A question regarding magnetic/spin calculation in Wien2k please

2012-03-09 Thread Laurence Marks
Actually I have come across several cases where I started with a ferromagnetic state and it converged to non-magnetic or even antiferromagnetic, or the opposite. It does take a long time for it to change, so as Xavier says it is probably better to start from different minima. Note: the atomic

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread shwetha gummula
>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > Dear Pascal and Wien2k users, > Thank you for your reply.

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread Eamon McDermott
or your reply. We already tried by >>> substituting echo $WIENROOT run_lapw -p -NI -ec .001 by >>> $WIENROOT/run_lapw -p -NI -ec .001 -I but no >>>change we observed. >>> >>> Thanking you >>> >>> >>>Regards >>>G.Shwetha >>> shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com> >>> >>> >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> -- >> >> P.Blaha >> -- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.atWWW: >> http://info.tuwien.ac.at/theochem/ >> -- >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > ___ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/f62ff7f3/attachment.htm>

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread Gavin Abo
P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at > <mailto:blaha at theochem.tuwien.ac.at>WWW: > http://info.tuwien.ac.at/theochem/ > -- > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120309/dc9f6aca/attachment.htm>

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread Peter Blaha
You already got the answer previously: The line: echo $WIENROOT run_lapw -p -NI -ec .001 -I does not execute anything. Try out such a line in a terminal window. If you want to use a "supercomputer", you need to learn some basic Linux. Who wrote the nice script ? He should be able to te

[Wien] Core separation energy & RMT, please let us know the values

2012-03-09 Thread Rocquefelte
When you create your structure file you should specify the correct name of the atoms (Zn, O) and not the atomic number (Z). This problem has been reported many times and leads to incorrect R0 values. I recommend you to regenerate the structure file using on of these two strategy: 1/ by hand usin