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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090716/9019110b/attachment.htm>