[Wien] Does the in1new flag average the spin up and spin down EPL and EPH values?
Lee, Chi-Cheng
cclee at bnl.gov
Mon Dec 22 21:26:04 CET 2008
Hello,
I am running wien version 8.3 with intel (+ mkl) compiler.
To get a better radial wave function u(r), I am testing the -in1new flag for
antiferromagnetic LaOFeAs. However, for the two antiferromagnetic
Fe1 and Fe2, I got different reference energies as listed below:
For example in case.in1,
Fe1:
.42660 4 0 global e-param with N other choices, napw
0 0.325 0.000 CONT 1
1 0.411 0.000 CONT 1
1 -3.141 0.002 STOP 1
2 0.529 0.000 CONT 1
Fe2:
.42660 4 0 global e-param with N other choices, napw
0 0.310 0.000 CONT 1
1 0.406 0.000 CONT 1
1 -3.227 0.002 STOP 1
2 0.500 0.000 CONT 1
After checking the epl and eph values in case.scf, I found the code didn't average the
epl (or eph) values between spin-up and spin-down channel. Since the u(r) is
spin-independent (am I right?), why doesn't wien2k code average the values for
spin-up and spin-down channel? Then I can have a equal reference energies for Fe1
and Fe2. I also try LDA+U with -in1new, the situation become worse. Because the
energy band from spin-up channel is much different from spin-down channel. In this
case, -in1new add one local orbital for Fe2 but not for Fe1, which I want to
treat them on equal footing. The new case.in1 from LDA+U is:
...
.45460 4 0 global e-param with N other choices, napw
0 0.324 0.000 CONT 1
1 0.418 0.000 CONT 1
1 -3.098 0.002 STOP 1
2 0.521 0.000 CONT 1
.45460 5 0 global e-param with N other choices, napw
0 0.306 0.000 CONT 1
1 0.421 0.000 CONT 1
1 -3.316 0.002 STOP 1
2 0.353 0.000 CONT 1
2 -0.206 0.000 CONT 1
....
...
Should I average the energies by hand after each iteration and also add LO to make these two
atoms possessing the same definition or there is a simple way out?
Sincerely,
Jerome
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