[Wien] error in optimization

Dear Wien2k Members I am performing optimization of a ternary alloy. I used the values -5, 0 and 5. for the first two values, it runs quite well but occurs in the third value and it is *ERROR status in OPT1_vol___5.0 stop error XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE

Re: [Wien] error in optimization

You can try changing the IFFT parameters in case.in0 according to the info at the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html On 5/25/2013 11:55 PM, Muhammad Sajjad wrote: Dear Wien2k Members I am performing optimization of a ternary alloy. I used the values

Re: [Wien] error in optimization

Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.ino contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)*

Re: [Wien] error in optimization

Change third line 48 48 72 1.0 1 to 0 0 0 2.0 1 or change IFFT-factor to 3 48 48 72 3.0 1 On 5/26/2013 7:27 AM, Muhammad Sajjad wrote: Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong

[Wien] the parameter jtype in case.insp for bandstructure seems not working

Dear all, I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what jtype in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make jtype

[Wien] Regarding STRUCTGEN

Dear all, I want to make a multilayer structure [Fe/Co/Al] trilayers on Si substrate using STRUCTGEN. I make Si(100), Fe,Co and Al surface with desire thickness using STRUCTGEN octave program after i want to add Fe, Co and Al layers on Si one by one with repeated structure. I try to use merge