[Wien] [SPAM?] LSDA + U calculation
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/ea64813a/attachment.htm
[Wien] unit of DOS
Dear wien2k user: I have done the DOS calculation of Li13Si4. The output is: EF and DOS at fermi level *** 0.14565 0.09 0.04 0.30 0.71 0.21 0.27 0.25 Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to get it per mole only) Cv/T 0.02 0.01 0.05 0.12 0.04 0.05 0.04 What' s the units of these two difference DOS? In literature, the unit of DOS is states/eV/atom. what's the difference between units in output of wien2k and states/eV/atom. Thanks in advance for your kindly help! Best, Jinjun Ren
[Wien] ploting potential
Hi All, Is it possile to plot only specific lm decomposed part of potential in wien2k(from file case.vtotal). for example, only l=1 part of the potential. I would like to see how is the band offset of my semiconductor structure by looking at the average potential in one direction. I know that it is possile for full potential to calculate in grid and plot in any prefered plane by LAPW5 and rhoplot scripts. But this is full potential and deep in atomic positions than approximated Pseudopotential methods. Thanks alot in advance. best, Mohammad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/45d2ee32/attachment.htm
[Wien] unit of DOS
In Wien2k you have two different files: - case.dos1, case.dos2 ... - case.dos1ev, case.dos2ev ... In the first case (dosX), the total DOS is given in States/Ry/N, where N is the number of formula units in your structure file. In contrast, the partial DOS are given in States/Ry/atom. One way to evidence such aspect is to look at the case.qtl file. You will see that the total DOS of a given atom is the sum of the partial DOS of this atom (s, p, d, f orbitals) times the multiplicity of this atom in your structure file. In the second case (dosXev), the total DOS is given in States/eV/N ... Regards Xavier On 10/24/2011 02:31 PM, Jinjan Ren wrote: Dear wien2k user: I have done the DOS calculation of Li13Si4. The output is: EF and DOS at fermi level *** 0.14565 0.09 0.04 0.30 0.71 0.21 0.27 0.25 Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to get it per mole only) Cv/T 0.02 0.01 0.05 0.12 0.04 0.05 0.04 What' s the units of these two difference DOS? In literature, the unit of DOS is states/eV/atom. what's the difference between units in output of wien2k and states/eV/atom. Thanks in advance for your kindly help! Best, Jinjun Ren ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 4172 bytes Desc: S/MIME Cryptographic Signature URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/1abca380/attachment.p7s
[Wien] presentation of results at a conference
good morning I have a hurry I Need to submit my results obtained with the WIEN2k at an international conference for 2012 and do not know where to publish the article in addition. Thanks for your information Patricia Abdel Rahim -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/3eb65f46/attachment.htm
