You can neglect the messages with "Invalid null command.? hup: Command not found. Also case.inst is no longer created in the structeditor, but during initialization.
Your problem is the definition of the SCRATCH variable. > 'INILPW' - filename: /TiC.vector You have put SCRATCH to "/", but it should be "./" edit .bashrc (.cshrc) and set SCRATCH properly. St?phane Pons schrieb: > Dear wien2K users, > > I am a new user of wien2k. I am following the TiC example of the manual > step after step. Unfortunately, I encounter some unexpected problems and > I would be happy if someone can help me. > First, I have to specify that the installation of the package seems > successful. > The program stops during SCF cycles, during "LAPW1" procedure. > > *1/ I cannot use the web brother interface for creating "TiC.inst"* > I created the ?master input? file TiC.struct without difficulties with > the graphical interface, following the manual. > When I used the ?save and clean up? option (chapter 3.6), TiC.inst was > not created. No error message was delivered. > So, I used the command line ?inst_lapw ?nm? in a terminal window to > create this file in the TiC folder. > I?d like to utilise the graphical interface from the beginning to the > end if possible, do you have a hint how to fix this problem? > > 2/ *"Invalid null command.? as a result of the commands in the > "Execution _ initialize calc" menu* > I could execute the commands in the ?Execution _ initialize calc? menu, > one by one (it was the same result when I used the command lines in a > terminal window). But the log page contained each time the following > first line: ?Invalid null command.? Is it normal? Anyway, for each > command a file was created. > E.g. for ?nm? command, I obtained the following comments: > -- > Invalid null command. > STOP NN ENDS > please specify nn-bondlength factor: (usually=2) > DSTMAX: 20. > NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency > NAMED ATOM: C 2 Z changed to IATNR+999 to determine equivalency > > ATOM 1 Ti1 ATOM 2 C 2 > RMT( 1)=2.09000 AND RMT( 2)=1.85000 > SUMS TO 3.94000 LT. NN-DIST= 4.08937 > > ATOM 2 C 2 ATOM 1 Ti1 > RMT( 2)=1.85000 AND RMT( 1)=2.09000 > SUMS TO 3.94000 LT. NN-DIST= 4.08937 > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w > -- > > 3/ *I encountered an error during the first SCF cycle* > Then, I started the SCF cycles and I automatically obtained a ?DSTART > Error during TiC initialization? > > The ?STDOUT? page contained the following message: > --- > hup: Command not found. > Invalid null command. > STOP LAPW0 END > Invalid null command. > STOP LAPW1 - Error > --- > And the ~/TiC/lapw1.error file contained: > --- > 'INILPW' - can't open unit: 10 > 'INILPW' - filename: /TiC.vector > 'INILPW' - status: unknown form: unformatted > 'LAPW1' - INILPW aborted unsuccessfully. > --- > > Since I follow very carefully the example of the manual and it is my > first attempts with win2K, I have no idea where is the problem. > I would be very glad if anyone of you could help me, > Thanks > > St?phane Pons > > -- > --------------------------------------------------------------------------------------------------------------- > > > Dr St?phane Pons > > http://personnes.epfl.ch/stephane.pons > > Institut de Physique de la Mati?re Condens?e (IPMC) > Ecole Polytechnique F?d?rale de Lausanne (EPFL) > Station 3 ? Bo?te B > CH - 1015 Lausanne > > phone: +41 21 693 33 99 (office) ; 33 20 (secretary) ; 4485 (ARPES Lab) > fax: +41 21 693 36 04 > e-mail: stephane.pons at epfl.ch > > and > > D?partement de Physique de la Mati?re et des Mat?riaux (DP2M) > Institut Jean Lamour (IJL) > UMR 7198 - Nancy-Universit? - CNRS > Bo?te Postale 239 F-54506 Vandoeuvre-l?s-Nancy France > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------