[Wien] Vec2old_LAPW

ahmad gharleghi ah.gharleghi at gmail.com
Tue Mar 27 16:30:43 CEST 2012


*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*
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