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<!--SOHUMAIL_HTML_HEAD_END-->Dear WIEN2K users,<BR> I am using WIEN2K_03 to do a LDA+U plusing SO calculation. <BR>First I do runsp_lapw -orb -p till it converged with WIEN2K_02 because<BR>we have just upgrated it to 03 version. And then I save_lapw and use 100atomfix<BR>to convert it, then runsp_lapw -orb -so -p. But it stopped within the first cycle <BR>with the following error:<BR><BR>lib-4190 : UNRECOVERABLE library error <BR> A numeric input field contains an invalid character.<BR><BR>Encountered during a sequential formatted READ from an internal file (character variable)<BR>IOT Trap<BR>.in.tmp - No such file or directory<BR>Cannot access .in.tmp: No such file or directory<BR>Cannot access .in.tmp1: No such file or directory<BR><BR>And in the case.dayfile it shows:<BR>> lapw2 -c -up -so -p (09:08:57) running LAPW2 in parallel mode<BR> localhost 504.4u 11.9s 15:03 57% 0+0k 285+3!
io 0pf+0w<BR> localhost 501.3u 11.6s 14:57 57% 0+0k 290+3io 0pf+0w<BR> localhost 505.5u 11.7s 15:04 57% 0+0k 277+3io 0pf+0w<BR> localhost 495.8u 11.4s 14:40 57% 0+0k 273+3io 0pf+0w<BR> localhost 499.3u 11.6s 14:51 57% 0+0k 311+3io 0pf+0w<BR> localhost 502.3u 11.8s 14:55 57% 0+0k 298+3io 0pf+0w<BR> localhost 507.2u 12.5s 15:03 57% 0+0k 272+4io 0pf+0w<BR> localhost 503.6u 11.9s 14:57 57% 0+0k 273+3io 0pf+0w<BR> localhost 502.2u 11.8s 15:00 57% 0+0k 296+3io 0pf+0w<BR> localhost 508.7u 11.9s 15:14 56% 0+0k 336+3io 0pf+0w<BR> localhost 508.2u 11.9s 15:10 57% 0+0k 274+3io 0pf+0w<BR> localhost 500.3u 11.8s 14:55 57% 0+0k 266+3io 0pf+0w<BR> Summa!
ry of lapw2para:<BR> localhost use
r=6038.8 wallclock=10789<BR> L= 2<BR> L= 2<BR> L= 2<BR>Abort (core dumped)<BR>** LAPW2 crashed!<BR>6056.3u 144.9s 16:12 637% 0+0k 3743+83io 8pf+0w<BR><BR>> stop error<BR><BR>And in the case.outputsum, the last lines show:<BR><BR> opening case.scfdmup_1<BR> Density matrix UPUP block, real part. L= 2<BR><BR> :TRA01: TRACE of UPUP MATRIX= 0.37397 0.00000<BR> 1<BR><BR>Would you please give me some help to solve this problem? Thank you!<BR><BR>Yours,<BR>whoming<BR><div align=right>漫画签名：<img src=http://manhuabao.sohu.com/membersall/manhuabao/23c/4e7/23c4e70739aa75bbce27fb676da02119/1a.gif><br><br><a href=http://manhuabao.sohu.com target=_blank>做自己的卡通签名，去搜狐漫画宝</a></div><hr size=1><a href=http://goto.sohu.com/goto.php3?code=libo-gz096mailzhujiao target=_blank>球迷：英超正版球衣免费等你拿！</a>
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