[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

Hi Kurt, Thank you very much for the help. I have one last (hope so) querie on this aspect. When actually do we have to incorporate LO's in case.in1? 1. When the ***WARNING** message comes? You mention that The reason for changing the values is that I wanted to tune the

[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

Hi Kurt, Thank you very much for the help. I have one last (hope so) querie on this aspect. When actually do we have to incorporate LO's in case.in1? 1. When the ***WARNING** message comes? You mention that The reason for changing the values is that I wanted to tune the

[Wien] Post-doctoral position at ENSC Rennes, France

*De : *Regis Gautier regis.gautier at ensc-rennes.fr mailto:regis.gautier at ensc-rennes.fr *Date : *6 avril 2010 21:46:21 HAEC *? : *wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at *Objet : **Postdoc position in Rennes, France* Post-doctoral position

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

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[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

When actually do we have to incorporate LO's in case.in1? 1. When the ***WARNING** message comes? You mention that The reason for changing the values is that I wanted to tune the linearization energies as much as possible to the 'real' energies, in order to be sure to lose the

[Wien] [Wien2k Users] nnn too small

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[Wien] La f-local orbital energy effects on spin polarized calculation

I'm not sure where it is documented that you should put a La-4f local orbital at high energy, at least I do not agree for general purpose (only for specific tasks where you need unoccupied states). In any case, your input does NOT put a local orbital, but expands the La-f states as APWs with a

[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

Thanks Kurt for the detailed answers SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere Sent: Wednesday, April 07, 2010 5:06 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien]

[Wien] [Wien2k Users] nnn too small: Problem of RMT or structure file

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[Wien] [Wien2k Users] nnn too small: Problem of RMT or structure file

I suggest that you use a Xcrygen (or atoms) to view your structure -- almost certainly the atoms are not where you think they are, and you have some input error. 2010/4/7 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in: Dear Wien2k Users, After searching through the FAQ and the mailing list , I

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mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o blyp.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o cub_xc_back.o corlsd.o dlu.o drho.o dfxhpbe.o dylm.o efg.o energy.o errclr.o errflg.o ev92.oev92ex.o exch.o exch17.o exrevpbe.o fithi.o fxhpbe.o gbass.o gcor.o gea.o

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for my calculations. I cannot increase the RMT(N) because of overlapping spheres and, on the other hand, I cannot decrease the RMT(Ga,P) because of charge leakage. Could somebody advice the solution of this problem? I will be extremely thankful for any suggestion.