[Wien] GLLB-SC potential

Gavin Abo gsabo at crimson.ua.edu
Sun Dec 9 16:44:47 CET 2018


FYI, that error is probably because X and Y have not been replaced by 
numbers like:

x lapw2 -all 0.691 0.692

For the X and Y values used in your case, you might try checking the 
:log file after running "run_deltagllb_lapw".

You will probably see something different from but similar to:

 > (run_lapw) options: -deltaglib -i 1 -NI

...

(x) lapw2 -all .6936650084 .6937750084

...

> But as per the userguide (page 58), next I tried "x lapw2 -all X Y" 
> and it crashed.
> [ADC at login2 MgO]$ x lapw2 -all X Y
> forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
> Image              PC                Routine Line        Source
> lapw2              00000000004888FE  Unknown Unknown  Unknown
> lapw2              00000000004B1648  Unknown Unknown  Unknown
> lapw2              0000000000456579 MAIN__                    330  
> lapw2_tmp_.F
> lapw2              00000000004046AE  Unknown Unknown  Unknown
> libc.so.6          00002AAD499612E0  Unknown Unknown  Unknown
> lapw2              00000000004045AA  Unknown Unknown  Unknown
> 0.005u 0.017s 0:00.04 25.0%     0+0k 32520+16io 94pf+0w
> error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 
> lapw2.def failed
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