[Wien] a strange question about GGA+U

[yxl@email.jlu.edu.cn]

Dear Stefaan,
     Thank you for your quick answer, i have done another calculation:
 4: In directory B 
                        clean_lapw
                        rm *clm* 
                        rm *dmat*
                        x  dstart -up/dn
                        runsp_lapw -p -orb
          we got the result is MMTOT=2.99
 I expect the result should be the same as in calculation 2 in directory C(MMTOT=5) because the input files are the same, but it doesn't. I wonder if the results depend on some other files and which files.
 the former calculations are:
 > First I run the usual sp calculation with GGA(without U) in
> directory A, then I do two kinds of calculations:
> 1: make a new directory B and copy the input files and
> case.clmsum/up/dn files from        directory A to B, and write
> case.inorb/indm, then
>     runsp_lapw -p -orb -cc 0.001 -ec 0.0001.
>      we got the result is MMTOT =1.00
> 2: make a new directory C and copy the input files from directory A
> to C, then run
>            x lstart
>            x dstart
>            x dstart -up/dn
>            runsp_lapw -p -orb -cc 0.001 -ec 0.0001
>      we got the result is MMTOT =5.00
> I don't know what lead the results, the difference between two
> methods should be the charge density,  In order to improve this i do
>  the third kind calculation:
> 3: In directory B
>                          clean_lapw
>                          rm *clm*
>                          x dstart
>                          x dstart -up/dn
>                          runsp_lapw -p -orb -cc 0.001 -ec 0.0001
>       we got the result is MMTOT =1.00
                                                                               yours sincerely,
                                                                                    hongxia