[Wien] a strange question about GGA+U

yxl@email.jlu.edu.cn yxl at email.jlu.edu.cn
Sat Sep 1 04:12:38 CEST 2007


Dear users,
    When I run the calculation about GGA+U, there appears a strange problem.
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


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