[Wien] ORB calculation

Claudio Lee claudio_lee1 at yahoo.com
Wed Aug 6 14:45:05 CEST 2003


Dear wien-users,
Everything is going very well if I use "runsp_lapw 
-orb -i 5" from my PC (running wien2k from 
excecutable files). If however, I run "runsp_lapw 
-orb -i 5" from my SUN system (which has been
installed the latest version wien2k) then the error
occurs after the orb -dn step. 
In the .dayfile it looks like:
====
 start       (Wed Aug  6 12:34:05 BST 2003) with lapw0
(3/20 to go)
>   lapw0       (12:34:05) 11.8u 0.1s 0:12 96%
409+5673k 0+0io 43pf+0w
>   lapw1  -up   -orb   (12:34:18) 143.7u 3.0s 2:27
99% 504+17782k 0+0io 31pf+0w>   lapw1  -dn   -orb  
(12:36:45) 143.8u 2.7s 2:26 99% 506+17805k 0+0io
6pf+0w
>   lapw2 -up   (12:39:13) 54.1u 1.8s 0:56 99%
424+3907k 0+0io 37pf+0w
>   lapw2 -dn   (12:40:10) 46.6u 2.4s 0:49 99%
468+3732k 0+0io 9pf+0w
>   lapwdm -up  (12:41:00) 3.7u 0.3s 0:04 92% 224+885k
0+0io 20pf+0w
>   lapwdm -dn  (12:41:04) 3.6u 0.3s 0:04 94% 237+872k
0+0io 6pf+0w
>   lcore -up   (12:41:09) 0.1u 0.0s 0:00 32% 100+313k
0+0io 20pf+0w
>   lcore -dn   (12:41:10) 0.1u 0.0s 0:00 32% 110+336k
0+0io 6pf+0w
>   mixer       (12:41:12) 0.5u 0.0s 0:00 63%
213+4039k 0+0io 25pf+0w
:ENERGY convergence:  0 0 .0084195000000000
:CHARGE convergence:  0 0.0000001 0.3305877
2/19 to go

>   lapw0       (12:41:14) 11.8u 0.1s 0:12 97%
478+5672k 0+0io 7pf+0w
>   orb -up     (12:41:27) 0.0u 0.0s 0:00 19% 104+130k
0+0io 19pf+0w
>   orb -dn     (12:41:27) 0.0u 0.0s 0:00 23% 92+131k
0+0io 4pf+0w
====
And in the .err file it looks like:
===
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP LAPWDM END
STOP LAPWDM END
STOP  CORE  END
STOP  CORE  END
STOP  MIXER END
hup: Command not found.
STOP  LAPW0 END
STOP  ORB   END
STOP  ORB   END
if: Badly formed number.
===
I  dont know what is the point that makes this error.
If anyone knows this problem please help me.

Thank you very much in advance.

Claudio.


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