For a beginner, and  to use the 2Doptimize package with the method PBE+U he
has to following procedure:

    - create a session using the w2web interface and put in the working
repertory the

following files:
                  * case.struct with reduction factor equals to more than
10 percent to reduce Rmts

                  * case.inst
                  * case.inorb
                  * case.indm (case.indmc)

      - execute the the initialization throw the w2web interface

     - Run the package 2Doptimize by using more than 5 values for volumes
(it's preferable to use 7 or 8 values because we will find ourselves to
omit some bad values during analyzing ): -9,-6,-3,0,3,6 and 9 and even 12.

      - modifing the 2Doptimize.job as follows:

           * comment this line:

        #run_lapw -ec 0.0001

     * uncomment this line and add some switches:


runsp_lapw -orb -ec 0.0001 # you can add -p and -cc 0.001

Good Luck


Mr: A.Reggad
Laboratoire de GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to