[Wien] Problem with mBJ-potential

万博 arrinas at gmail.com
Tue Jun 4 04:12:05 CEST 2013


Dear Prof. Blaha and wien2k users,
          I am trying a insulator calculation with mBJ-potential in
WIEN2k_12.1 version.
          According to the UG(page 54),I did the following steps:
          1.cp $WIENROOT/SRC templates/case.inm vresp case.inm vresp;
          2.edit case.in0,chang NR2V to R2V;
          3.run_lapw -NI -i 1;
          4.save_lapw;
          5.edit case.in0 again and change indxc to 28;
          6.cp case.in0 case.in0_grr and edit case.in0_grr,changing indxc
to 50;
          7.edit case.inm and choose PRATT scheme.
          8.run_lapw
          However, problems occur during the first SCF,after the x lapw0
-grr.
          I checked the mailing-list,follow the methods suggested by Mr.
Gavin Abo:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017527.html
          When I tried "make", it gives the errors like:
vresp.F(96): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [CWORK]
                 ISIG,1,CWORK,DWORK,IERR)
------------------------^
vresp.F(96): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [DWORK]
                 ISIG,1,CWORK,DWORK,IERR)
------------------------------^
vresp.F(107): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [CWORK]
                 ISIG,1,CWORK,DWORK,IERR)
------------------------^
vresp.F(107): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [DWORK]
                 ISIG,1,CWORK,DWORK,IERR)
------------------------------^
vresp.F(110): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [CWORK]
                 ISIG,2,CWORK,DWORK,IERR)
------------------------^
vresp.F(110): error #7767: An assumed size array cannot be passed as
argument when dummy is an assumed shape array   [DWORK]
                 ISIG,2,CWORK,DWORK,IERR)
            Could anyone help to solve this problem?
            Any suggestion will be appreciated!


Regards,
Bo Wan
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