[Wien] Error in LDA+U plus SO calculation

whoming at sohu.com whoming at sohu.com
Fri Sep 26 05:29:35 CEST 2003


Dear WIEN2K users,
        I am using WIEN2K_03 to do a LDA+U plusing SO calculation. 
First I do runsp_lapw -orb -p till it converged with WIEN2K_02 because
we have just upgrated it to 03 version. And then I save_lapw and use 100atomfix
to convert it, then runsp_lapw -orb -so -p. But it stopped within the first cycle 
with the following error:

lib-4190 : UNRECOVERABLE library error 
  A numeric input field contains an invalid character.

Encountered during a sequential formatted READ from an internal file (character variable)
IOT Trap
.in.tmp - No such file or directory
Cannot access .in.tmp: No such file or directory
Cannot access .in.tmp1: No such file or directory

And in the case.dayfile it shows:
>   lapw2 -c -up -so -p (09:08:57) running LAPW2 in parallel mode
      localhost 504.4u 11.9s 15:03 57% 0+0k 285+3io 0pf+0w
      localhost 501.3u 11.6s 14:57 57% 0+0k 290+3io 0pf+0w
      localhost 505.5u 11.7s 15:04 57% 0+0k 277+3io 0pf+0w
      localhost 495.8u 11.4s 14:40 57% 0+0k 273+3io 0pf+0w
      localhost 499.3u 11.6s 14:51 57% 0+0k 311+3io 0pf+0w
      localhost 502.3u 11.8s 14:55 57% 0+0k 298+3io 0pf+0w
      localhost 507.2u 12.5s 15:03 57% 0+0k 272+4io 0pf+0w
      localhost 503.6u 11.9s 14:57 57% 0+0k 273+3io 0pf+0w
      localhost 502.2u 11.8s 15:00 57% 0+0k 296+3io 0pf+0w
      localhost 508.7u 11.9s 15:14 56% 0+0k 336+3io 0pf+0w
      localhost 508.2u 11.9s 15:10 57% 0+0k 274+3io 0pf+0w
      localhost 500.3u 11.8s 14:55 57% 0+0k 266+3io 0pf+0w
   Summary of lapw2para:
   localhost     user=6038.8     wallclock=10789
 L= 2
 L= 2
 L= 2
Abort (core dumped)
**  LAPW2 crashed!
6056.3u 144.9s 16:12 637% 0+0k 3743+83io 8pf+0w

>   stop error

And in the case.outputsum, the last lines show:

 opening case.scfdmup_1
  Density matrix UPUP block, real part.  L= 2

 :TRA01:  TRACE of UPUP MATRIX=   0.37397   0.00000
 1

Would you please give me some help to solve this problem? Thank you!

Yours,
whoming



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