[Wien] Seeking assistance to rectify missing plot with Analysis In SCF

2016-04-17 Thread 213214018
Dear W2k users, I convey the greets to Dr.Blaha for his assistance with that I have specified the spin of Fe & other elements of BFO. The SCF has been initiated and converged after 40 cycles for the ENERGY but the notice popped up, in cycle 40ETEST: .01505000 CTEST: .0009601 L

[Wien] Seeking info about the compile time error during siteconfig

2016-02-04 Thread 213214018
*Compile/Recompile programs* A Compile all programs S Select program Q Quit Selection: a make: Command not found. make: Command not found. make: Command not found. make: Command

[Wien] Partially resolved compile error

2016-02-04 Thread 213214018
In regards to the previous query, I've solved it by installing the make packages...Thanks for the replies. But, the problems is not resolved completely still there seems to be some errors as, Compile time errors (if any) were: SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1 SRC_dsta

[Wien] Seeking info on the spin specification of BFO generated from P1 space group.

2016-04-12 Thread 213214018
I currently work on DFT based studies of BFO system in particular for the AFM calculations I have manipulated the BiFeO3(R3c) hexagonal positions and fitted it into P1 space group(30 positions), But while executing instigen_lapw the below notice popped up,