*Dear Wien2k Developer and users,* ** *I am using Wien2k 11., on Ubuntu 10.04 linux.* *I am trying to draw Band Structure and DOS for CaMnO3 (G-type AFM); I chose spinpolarized calculation, and then defined the direction of "spin dn" for Mn that I have decided "spin up" before, to have AFM system.* *Moreover, I selected GGA, and also copied the continent of case.struct to case.struct_supergroup. *
*First, please make me sure about accuracy of my steps, and I will be so thankful if there be any detailed step by step explanation suitable for this purpose.* ** *Second, at this time, I just tried to go through the calculation, as I mentioned above, the iterations were repeated as following:* ** *hup command not found* *LAPW0 END* *LAPW1 END* *Vec2old_LAPW command not found* *LAPW2 END* *Clmcopy END* *Core END* *Core END* *Mixer END* ** *I do not know what the command "Vec2old_LAPW command notnfound means here, or what is the problem and its solution?* *Meanwhile, I checked the $WIENROOT diractory, and I saw the file "Vec2old_LAPW" exist over there!!* ** *Thank you so much in advance.* *Ahmad Gharleghi* -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120327/5d152b0c/attachment.htm>