[Wien] FSM calculation problem

[Roberto Iglesias Pastrana]

I am happy to tell everybody, and specially Dr. Blaha that the problem has 
been solved following his latest instructions. It had indeed to do with the 
language configuration of the LC_NUMERIC. In SUSE the workout proposed by 
Dr. Blaha works perfectly, not forgetting to reboot the system at the end. 
In UBUNTU (and surely DEBIAN) we had to download the package localeconf and 
follow the instructions given in the web page:

http://www.ubuntulinux.org/wiki/LocaleConf

These are for US English and Portuguese, actually. Our Default System 
Locale is Spanish, but we have changed the system LC_NUMERIC settings to 
en_US.utf-8, and now the floating point numbers are printed in the 
runfsm_lapw script with the correct decimal point. And the calculation 
reaches a normal end with the desired fixed spin moment.

I am sorry to say that I don't know of any awk workaround, but if I find 
out I'll surely post it.

Me and my colleague Sergio wish to thank Dr. Blaha for his kind help and 
patience with us through all this.

Regards

Roberto.


At 12:03 07/06/2005, Peter Blaha wrote:
>I've checked the fsm calculations on your computer.
>
>runfsm -m 0.1
>
>Then I checked case.in2up and case.in2dn. It shows:
>
>TOT             (TOT,FOR,QTL,EFG,FERMI)
>       -9.0      16,1     0.50 0.05      EMIN, NE, ESEPERMIN, ESEPER0
>
>So the script has changed NE from  16.0  to   16,1  !!!
>
>This is of course WRONG ! since fortran needs  16.1   instead of   16,1
>
>This line is produced by    awk :
>awk -vm=$m '/NE/{$0="      "$1"      "$2+m"     "$3" "$4"      "$5" "$6" 
>"$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2up
>
>and here is the problem. In some languages (I know it only from German,
>but it seems it is the same in Spanish)
>a floating point number is printed with a comma, while in english it is
>printed with the correct decimal point.
>
>For a SUSE system start as superuser,
>
>yast2
>system   --> edit /etc/sysconfig  editor
>and choose
>system --> environment --> language
>and set
>RC_LC_NUMERIC to     en_US
>
>PS: If anybody knows an  awk option to set this properly without playing with
>system variables, please let me know.
>
>Regards