[Wien] BoltzTrap

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[Wien] BoltzTrap

The link was from the original paper, seems CPC changed the server go to http://cpc.cs.qub.ac.uk/ and use ADXU as Catalogue Id, this should open the summary and download page for BoltzTrap Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and

[Wien] Volume Optimization under Constant External Pressure (3 GPa to 30 GPa)

Changing the Volume is the same as changing the hydrostatic pressure, therefore, the Volume optimization will give you the pressure at a certain Volume, (take care if you have free parameters for the atom sites, this may lead to internal pressure) you may also check the original papers on the

[Wien] exchange coupling constants calculations

Dear Vincent, Yes for sure. To estimate magnetic exchange coupling parameters you need to do a mapping based on total energies of different magnetic orders. WIEN2k allows to have total energies with high accuracy and using different functionals (depending of the system you are

[Wien] Total Energy Calculations involving Chlorides

, how do we estimate E(Cl2) for getting accurate enthalpies of NaCl. Any suggestions please Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/d3eeb0d7

[Wien] elastic constants of tetragonal structure

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[Wien] error In source file qmix7.F

ETEST: .00032650 CTEST: .0058471 PLEAS what can I do to this error Thanks mahdi LPA algeria -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/813fb174/attachment.htm

[Wien] error In source file qmix7.F

Very unusual ! Do you have enough disk space ? Otherwise: rm *.broy* x mixer cat case.scfm case.scf runsp Am 18.05.2011 12:24, schrieb mouhamed mahdi: From: mouhamed mahdi mouh2009 at gmail.com mailto:mouh2009 at gmail.com To: wien at zeus.theochem.tuwien.ac.at mailto:wien at

[Wien] No rule to make target `complex

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[Wien] No rule to make target `complex

I have a problem with the installation and i need your help i have thismake: *** No rule to make target `complex'. Stop._ _in compil.msg in the folder SCRSRC_lapw0 This is error or no This is no error, it is normal behaviour (the lapw0 program has no real/complex version, and

[Wien] exchange coupling constants calculations

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[Wien] exchange coupling constants calculations

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[Wien] Limit in bandsup/dn.agr

Dear Colleagues and Prof. Blaha, There appears to be a limit of bandindex:999 in bandsup/dn.agr (no space between : and 999]. For large supercells, this limit truncates the calculated band structure data generated by spaghetti [-so]-up/dn -p -band. Can this be modified by the user and if

[Wien] mixer error

You have an error in how your problem was setup, there is something wrong with your symmetry operations. You need to restart, and accept changes in the struct file as well as pay attention to errors during the initialization.. 2011/5/18 ?? ??? mizumaki at spring8.or.jp: Dear Prof. P. Balha,

[Wien] exchange coupling constants calculations

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/20110518/ad93d0a2/attachment.htm