[Wien] Room Temperature Calculations

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[Wien] Spacegroup I2/m

I2/m is a non-standard setting of the space group C2/m, N. 12 of the International Tables. You have first to check which direction is your monoclinic unique axis in the I2/m setting you are using. Then, you can use for instance the program SETSTRU from the Bilbao Crystallographic Server (www.c

[Wien] Room Temperature Calculations

In case.in2 (not case.in2_st) TEMPS will include the Fermi-Dirac (electronic) contribution. At least at room temperature this is probably smaller than the phonon contribution. Not sure about your second question. In principle all terms such as this are included in the energy and I doubt that it is

[Wien] cif2struct creates an empty file

It sounds like the programs did not compile correctly. Try (from $WIENROOT) grep -i "error" */compile.msg | grep -v arguments |grep -v know or grep -i "error" */compile.msg These should both show nothing if everything worked. If they did not, look at the appropriate compile.msg file. Probably you

[Wien] cif2struct creates an empty file

Yep, bunch of errors. Well, back to the drawing board.. thanks Laurence Jonas [jbaltrus at rs-003 wein2k]$ grep -i "error" */compile.msg | grep -v arguments |grep -v know SRC_2Doptimize/compile.msg:make: *** [fminenefitcoa.o] Error 127 SRC_afminput/compile.msg:make: *** [afminput.o] Error 127 S