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thank u sir, the invalid null command problem got solved when i compiled the recent 11 version of Wien2k with ifort.<br>But the problem that i am facing now is the that i start a test run for ni(fcc) as given in userguide using default RKmax and 3000 k points, start scf cycle by (run_lapw -cc 0.0001) but what i got is the following error.<br><br>asverma@asverma-desktop:~/WORK/ni$ init_lapw <br>next is setrmt<br>Automatic determination of RMTs. Please specify the desired RMT reduction <br>compared to almost touching spheres.<br>Typically, for a single calculation just hit enter, for force minimization<br>use 1-5; for volume effects you may need even larger reductions.<br> <br>Enter reduction in %<br><br> specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br> DSTMAX: 22.0000004768372 <br><br> ATOM 1 Ni ATOM 1 Ni <br> RMT( 1)=2.30000 AND RMT( 1)=2.30000<br> SUMS TO 4.60000 LT. NN-DIST= 4.73762<br>NN ENDS<br>0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<br>atom Z RMT-max RMT <br> 1 28.0 2.35 2.35 <br>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<br>d<br>> nn (17:33:10) specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br>2<br> DSTMAX: 22.0000004768372 <br><br> ATOM 1 Ni ATOM 1 Ni <br> RMT( 1)=2.30000 AND RMT( 1)=2.30000<br> SUMS TO 4.60000 LT. NN-DIST= 4.73762<br>NN ENDS<br>0.0u 0.0s 0:02.22 0.0% 0+0k 0+8io 0pf+0w<br>-----> check in ni.outputnn for overlapping spheres, <br> coordination and nearest neighbor distances<br>-----> continue with sgroup or edit the ni.struct file (c/e)<br>c<br>> sgroup (17:33:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br> Names of point group: m-3m 4/m -3 2/m Oh<br>Number and name of space group: 225 (F m -3 m)<br>-----> check in ni.outputsgroup for proper symmetry, compare<br> with your struct file and later with ni.outputs<br> sgroup has also produced a new struct file based on your old one.<br> If you see warnings above, consider to use the newly generated <br> struct file, which you can view (edit) now.<br>-----> continue with symmetry (old case.struct) or use/edit ni.struct_sgroup ? (c/e)<br>c<br>> symmetry (17:33:20) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w<br>-----> check in ni.outputs the symmetry operations, <br> the point symmetries and compare with results from sgroup<br>-----> continue with lstart or edit the ni.struct_st file (c/e/x)<br>c<br> CREATE A NEW ni.inst FILE with PROPER ATOMS<br> Eventually specify switches for instgen_lapw (or press ENTER): <br> -up (default) -dn -nm (non-magnetic) -ask <br>-up<br> 1 Atoms found: Ni <br>generate atomic configuration for atom 1 : Ni<br>> lstart (17:33:29) SELECT XCPOT:<br> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br> 5: LSDA<br> 11: WC-GGA (Wu-Cohen 2006)<br> 19: PBEsol-GGA (Perdew etal. 2008)<br>13<br> SELECT ENERGY to separate core and valence states:<br> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br> ALTERNATIVELY: specify charge localization<br> (between 0.97 and 1.0) to select core state<br>-6.0<br>LSTART ENDS<br>0.0u 0.0s 0:10.64 0.9% 0+0k 0+512io 0pf+0w<br>-----> continue with kgen or edit the ni.inst file and rerun lstart (c/e)<br>c<br>-----> in ni.in1_st select RKmax ( usually 5.0 - 9.0 )<br>-----> in ni.in2_st select LM's, GMAX and Fermi-Energy method<br>> inputfiles prepared (17:33:57) <br>> kgen (17:33:57) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>3000<br> length of reciprocal lattice vectors: 1.624 1.624 1.624 14.422 14.422 14.422<br> 104 k-points generated, ndiv= 14 14 14<br>KGEN ENDS<br>0.0u 0.0s 0:04.95 1.0% 0+0k 0+464io 0pf+0w<br>-----> check in ni.klist number of generated K-points<br>-----> continue with dstart or execute kgen again or exit (c/e/x)<br>c<br>> dstart (17:34:06) DSTART ENDS<br>0.7u 0.0s 0:00.98 76.5% 0+0k 0+200io 0pf+0w<br>-----> check in ni.outputd if gmax > gmin, normalization<br>-----> new ni.in0 generated<br>-----> do you want to perform a spinpolarized calculation ? (n/y)<br>y<br>> dstart -up (17:34:12) DSTART ENDS<br>0.7u 0.0s 0:01.32 59.0% 0+0k 0+192io 0pf+0w<br>> dstart -dn (17:34:14) DSTART ENDS<br>0.7u 0.0s 0:01.18 66.1% 0+0k 0+192io 0pf+0w<br>-----> do you want to perform an antiferromagnetic calculation ? (N/y)<br>N<br>init_lapw finished ok<br><br>asverma@asverma-desktop:~/WORK/ni$ run_lapw -cc 0.0001<br>hup: Command not found.<br> LAPW0 END<br>LAPW1 - Error<br><br>> stop error<br>asverma@asverma-desktop:~/WORK/ni$ <br><br>I had attached ni.struct and lapw1_error file please see these.<br>I am not understanding where i am wrong as i had previously done calculation for cdgep2 (not spin polarised) that ran sucessfully.<br>Waiting for ur response.<br>Thanking u.<br>Sincerely,<br>AS Verma<br><br><br><br><br><br><br><br><br><br><br><br><br><br>> Date: Mon, 11 Apr 2011 07:56:26 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] hup: Command not found. Invalid null command.<br>> <br>> The message about the "hup" command is unproblematic.<br>> <br>> About "Invalid null command" I'm not completely sure.<br>> <br>> If you are using an older WIEN2k version, it could be that your Linux<br>> does not accept the syntax of the "awk" command in x_lapw<br>> and this may mean that the automatic recognition of a complex case may<br>> not work.<br>> <br>> Upgrade to WIEN2k_11.<br>> <br>> Am 11.04.2011 06:03, schrieb AJAY SINGH VERMA:<br>> > *Gud morning sir,<br>> > i am using wien2k using executables but while running run_lapw some error occurs, what i get on the command prompt is as follows.<br>> > asverma@asverma-laptop:~/work/cdgep2$ run_lapw *<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 2 ETEST: 0 CTEST: 0<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 3 ETEST: 0 CTEST: 0<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 4 ETEST: .0914830950000000 CTEST: .1438958<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 5 ETEST: .0434950100000000 CTEST: .1327501<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 6 ETEST: .0036462400000000 CTEST: .0458764<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 7 ETEST: .0021384350000000 CTEST: .0363280<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 8 ETEST: .0010056200000000 CTEST: .0072549<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 0 1 1<br>> > in cycle 9 ETEST: .0004292050000000 CTEST: .0045585<br>> > hup: Command not found.<br>> > Invalid null command.<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > Invalid null command.<br>> > CORE END<br>> > Invalid null command.<br>> > MIXER END<br>> > ec cc and fc_conv 1 1 1<br>> ><br>> > > stop<br>> > asverma@asverma-laptop:~/work/cdgep2$ save_lapw 100<br>> > Fallback to compatibility mode with "old" save_lapw<br>> > broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under 100<br>> > asverma@asverma-laptop:~/work/cdgep2$ rm *.bro*<br>> > rm: cannot remove `*.bro*': No such file or directory<br>> > asverma@asverma-laptop:~/work/cdgep2$ tail *.dayfile<br>> > > lapw0 (12:23:41) 11.2u 0.1s 0:11.33 100.0% 0+0k 0+2168io 0pf+0w<br>> > > lapw1 -c (12:23:52) 30.2u 1.1s 0:17.86 175.9% 0+0k 0+38120io 0pf+0w<br>> > > lapw2 -c (12:24:10) 7.2u 0.3s 0:04.88 156.3% 0+0k 0+2592io 0pf+0w<br>> > > lcore (12:24:15) 0.0u 0.0s 0:00.03 100.0% 0+0k 0+352io 0pf+0w<br>> > > mixer (12:24:15) 0.1u 0.0s 0:00.17 94.1% 0+0k 0+3464io 0pf+0w<br>> > :ENERGY convergence: 1 0.0001 .0000572100000000<br>> > :CHARGE convergence: 0 0.0000 .0017899<br>> > ec cc and fc_conv 1 1 1<br>> ><br>> > > stop<br>> > asverma@asverma-laptop:~/work/cdgep2$<br>> ><br>> > I am not able to understand wheather there is any problem.also while i was using DOS utility i got<br>> ><br>> > Commandline: *x lapw2 -qtl *<br>> > Program input is: *""*<br>> ><br>> > Invalid null command.<br>> > head: cannot open `cdgep2.in2' for reading: No such file or directory<br>> > cp: cannot stat `cdgep2.in2': No such file or directory<br>> > sed: can't read .oldin2: No such file or directory<br>> > forrtl: severe (24): end-of-file during read, unit 5, file /home/asverma/work/cdgep2/cdgep2.in2<br>> > Image PC Routine Line Source<br>> > lapw2 082CDBED Unknown Unknown Unknown<br>> > lapw2 082CD165 Unknown Unknown Unknown<br>> > lapw2 08288C98 Unknown Unknown Unknown<br>> > lapw2 08252AFA Unknown Unknown Unknown<br>> > lapw2 0825241B Unknown Unknown Unknown<br>> > lapw2 0826C8A1 Unknown Unknown Unknown<br>> > lapw2 080813C7 MAIN__ 198 lapw2_tmp_.F<br>> > lapw2 080482A1 Unknown Unknown Unknown<br>> > lapw2 082D8E30 Unknown Unknown Unknown<br>> > lapw2 08048161 Unknown Unknown Unknown<br>> > 0.0u 0.0s 0:00.38 0.0% 0+0k 8+16io 0pf+0w<br>> > error: command /home/asverma/wien10/lapw2 lapw2.def failed<br>> ><br>> > please help.thanks<br>> ><br>> > sincerely<br>> > AS Verma<br>> ><br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<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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