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<br>thanks sir it now works but now x lapw2 -qtl is giving<font style="" color="#000000"> error.i hd attached </font><font style="" color="#000000">LAPW2 - Error file along with the mail.</font><br><br> asverma@asverma-desktop:~/WORK/ni$ runsp_lapw -cc 0.0001<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 2 ETEST: 0 CTEST: 0<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 3 ETEST: 0 CTEST: 0<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 4 ETEST: .0230757550000000 CTEST: .1654985<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 5 ETEST: .0113544800000000 CTEST: .1283146<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 6 ETEST: .0020342650000000 CTEST: .0499207<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 7 ETEST: .0005919550000000 CTEST: .0122392<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 8 ETEST: .0002712850000000 CTEST: .0057058<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 9 ETEST: .0000106350000000 CTEST: .0009158<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 10 ETEST: .0000048300000000 CTEST: .0000457<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br>in cycle 11 ETEST: .0000030300000000 CTEST: .0001367<br>hup: Command not found.<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br> CORE END<br> CORE END<br> MIXER END<br><br>> stop<br>asverma@asverma-desktop:~/WORK/ni$ save_lapw 3000<br>Fallback to compatibility mode with "old" save_lapw<br>broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under 3000<br>asverma@asverma-desktop:~/WORK/ni$ rm *.bro*<br>rm: cannot remove `*.bro*': No such file or directory<br>asverma@asverma-desktop:~/WORK/ni$ tail *.dayfile<br>> lapw1 -dn (18:32:17) 2.1u 0.1s 0:02.40 95.0% 0+0k 0+1960io 0pf+0w<br>> lapw2 -up (18:32:20) 1.0u 0.0s 0:01.46 79.4% 0+0k 0+248io 0pf+0w<br>> lapw2 -dn (18:32:22) 0.9u 0.0s 0:01.26 77.7% 0+0k 0+248io 0pf+0w<br>> lcore -up (18:32:23) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+128io 0pf+0w<br>> lcore -dn (18:32:23) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+128io 0pf+0w<br>> mixer (18:32:24) 0.0u 0.0s 0:00.25 40.0% 0+0k 0+808io 0pf+0w<br>:ENERGY convergence: 0 0 .0000020650000000<br>:CHARGE convergence: 1 0.0001 -.0000340<br><br>> stop<br><font style="" color="#c0504d">asverma@asverma-desktop:~/WORK/ni$ x lapw2 -qtl</font><font style="" color="#c0504d"><br></font><font style="" color="#c0504d">LAPW2 - Error. Check file lapw2.error</font><font style="" color="#c0504d"><br></font><font style="" color="#c0504d">0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</font><font style="" color="#c0504d"><br></font><font style="" color="#c0504d">asverma@asverma-desktop:~/WORK/ni$ </font><br><br><br><br><br><br><br><br><br>> Date: Tue, 12 Apr 2011 14:42:46 +0200<br>> From: Stefaan.Cottenier@UGent.be<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] hup: Command not found. Invalid null command.<br>> <br>> <br>> > I used but getting again the same error.<br>> <br>> Repeat the initialization and the runsp in a new, clean directory, <br>> containing only the case.struct file at first. Once you start mixing <br>> non-spinpolarized and spinpolarized calculations in the same directory, <br>> things usually get messed up.<br>> <br>> Stefaan<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br> </body>
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