[Wien] Optimization of volumen + TB-MBJ potential.
The problem comes probably from the subroutine brj.f (the Newton algorithm can not find the solution to the equation). Does the problem appear for all volumes? Maybe you could send a zip file which contains all input files such that we can test it ourself. But, beside this I do not recommend to do structure optimization with TB-MBJ. Instead, you should do the structure optimization with a GGA (e.g., WC or PBE) and then use TB-MBJ only for the optimized volume. TB-MBJ is a potential which was developed for the band structure and not for the geometrical properties. F. Tran On Wed, 25 May 2011, Jose Alfredo Camargo Martinez wrote: > I have a difficulty to perform the optimization of volumen in the silicon > (also > on Ge) using the TB-MBJ potential. > > I run Optimize.job, but in one of the cycles get stuck in lapw0! > > Can you help with this, any ideas? > > PDTA: There appears no error, just stagnate in one cycle > > Jos? A. Camargo Mart?nez
[Wien] spin-orbit coupling and magnetic anisotropy
Dear community A question concernig spin-orbit coupling, and from there magnetic anisotropy: From Pavel Novak's lecture notes on the calculation of so-coupling in Wien2k I understand that this contribution to the Hamiltonian is taken into account within the RMT only. Am I correct that, thereby, Wien2k will only give information on what is termed the single-ion anisotropy, but NOT on the anisotropic exchange (pseudo-dipolar) interaction which arises if so-interaction on two neighboring ions is treated with the Heisenberg exchange interaction as a perturbation? This anisotropy is, of course, particularly important for spin-1/2 systems like Cu2+ where the single-ion anisotropy vanishes. Best regards, Martin -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
[Wien] Post-doctoral position - Bordeaux France
Dear all, Please find attached the proposition for one year post-doctoral position in our institute ICMCB, Bordeaux (France) *Theoretical study of LiMPO_4 X (M = transition metal and X = F, OH, O) with tavorite structure, used a positive electrode in Li batteries* Regards Dany CARLIER -- Dany CARLIER-LARREGARAY ICMCB-CNRS Ma?tre de conf?rences - Universit? Bordeaux1 33 5 40 00 35 69 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/8b9a833c/attachment.htm> -- next part -- A non-text attachment was scrubbed... Name: 2011_Postdoc-icmcb-eng.pdf Type: application/pdf Size: 11536 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/8b9a833c/attachment.pdf>
[Wien] Optimization of volumen + TB-MBJ potential.
I have a difficulty to perform the optimization of volumen in the silicon (also on Ge) using the TB-MBJ potential. I run Optimize.job, but in one of the cycles get stuck in lapw0! Can you help with this, any ideas? PDTA: There appears no error, just stagnate in one cycle Jos? A. Camargo Mart?nez -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/2f5a75a6/attachment.htm>
[Wien] errors WIEN2K
Dear Prof. Peter BALAHA I am new user Wien2k. My configuration for Wien2k: Ubuntu 10.10 and Intel Fortran. Compilation is wery vell. I am trying to run SCF in TiC crystal. By x_lstar, I see Commandline: x lstart -up -c Program input is: "13 -6.0 " SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom1 Z= 22.00 too big !!! LSTART ENDS 0.1u 0.0s 0:00.18 94.4% 0+0k 0+912io 0pf+0w I think, that I have error in these lines with "!" FUTHER Following error in dstart is reported : Commandline: x dstart -c -c Program input is: "" DSTART - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w and File: /home/tetyana/WIEN2k/TiC/uplapw1.error Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: TiC.vspup 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Please give me some suggestion. Thanks. Best regards, Yours, Tatiana
[Wien] Installation Doubt...
Respected Sir, I am the new user for WIEN2K program package. We are very interest to work on this program package. In our lab we have a good facility for carry out this work. We have a Linux (Ubntu) operating system and we installed XCrySDen sofrware for crystal visualisation purpose. Please teach me, how to install the WIEN2K program package on Linux OS. Thank you, - This email was sent using TCEMail Service. Thiagarajar College of Engineering Madurai-625 015, India
[Wien] errors WIEN2K
This problem was mentioned (and answered) several times in the mailing list. You need to search the previous mails at www.wien2k.at and read the relevant solutions. PS: For me it is NOT clear why this happens at all. The structgenerator of w2web should "know" the "Z" and then put the proper R0 into the struct file. The way I operate the structgenerater, does it always right, but there might be an operation which does not update R0 properly. Any response on that is appreciated. Am 25.05.2011 16:14, schrieb Tetyana Zayar: > Dear Prof. Peter BALAHA > I am new user Wien2k. My configuration for Wien2k: Ubuntu 10.10 and > Intel Fortran. Compilation is wery vell. > I am trying to run SCF in TiC crystal. > > By x_lstar, I see > > Commandline: x lstart -up -c > Program input is: "13 -6.0 " > >SELECT XCPOT: >recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) > 5: LSDA > 11: WC-GGA (Wu-Cohen 2006) > 19: PBEsol-GGA (Perdew etal. 2008) >SELECT ENERGY to separate core and valence states: >recommended: -6.0 Ry (check how much core charge leaks out of > MT-sphere) >ALTERNATIVELY: specify charge localization >(between 0.97 and 1.0) to select core state > > WARNING: R0 for atom1 Z= 22.00 too big !!! > > LSTART ENDS > 0.1u 0.0s 0:00.18 94.4% 0+0k 0+912io 0pf+0w > > I think, that I have error in these lines with "!" > > FUTHER > > Following error in dstart is reported : > > Commandline: x dstart -c -c > Program input is: "" > > DSTART - Error > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w > > and > File: > /home/tetyana/WIEN2k/TiC/uplapw1.error > > Error in LAPW1 > 'INILPW' - can't open unit: > 18 > 'INILPW' -filename: > TiC.vspup > 'INILPW' - status: old form: > formatted > 'LAPW1' - INILPW aborted unsuccessfully. > > Please give me some suggestion. Thanks. > > Best regards, > Yours, > Tatiana > > ___ > 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Data meaning in WIEN2K
> can you tell me what : > DUPxxx > DTOxxx > NUPxxx > NTOxxx > CUPxxx > CTOxxx > FCAxxx > FGLxxx > refers to See section 4.4 of the usersguide and/or explanatory sentences just before these labels in the case.scf file. Stefaan
[Wien] errors WIEN2K
Dear *Tetyana Zayar *please use the W2web user interface its more simples for every one* * -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/988f0925/attachment.htm>
[Wien] Data meaning in WIEN2K
Dear Stefaan thank you for your replay* are there any reference other than the UG thanks * >See section 4.4 of the usersguide and/or explanatory sentences just >before these labels in the case.scf file. >Stefaan >>* can you tell me what : *>>* DUPxxx *>>* DTOxxx *>>* NUPxxx *>>* NTOxxx *>>* CUPxxx *>>* CTOxxx *>>* FCAxxx *>>* FGLxxx *>>* refers to* -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/42f60866/attachment.htm>
[Wien] Data meaning in WIEN2K
Dear Prof. Peter BALAHA can you tell me what : DUPxxx DTOxxx NUPxxx NTOxxx CUPxxx CTOxxx FCAxxx FGLxxx refers to thank you. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/5d51be08/attachment.htm>
