[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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