Ignore my last email, I had the wrong selection rules -- too early, not
enough coffee.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Nov 28, 2017 5:58 AM, "Laurence
Interesting. I assume that this is with -so. Does the sum :PUP+:PDN obey
the fcc selection rules? (You can also look at the PW in case.clmsum &
case.valup/dn.)
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert
Until one of the real experts (I am not among them) finds time to
answer: My guess is that both is correct, Ueff=U-J as well as
Ueff=U-J/2. That is, the meaningful thing to do is set J=0 (see UG
section on ORB), and not estimate it from DFT.
The common ground between ORB or DFT and the
Dear Laurence,
thank you for your detailed answer.
I have tried all your suggestions,
- I changed case.in0 with increased oversampling by factor two (new
parameters LUSE 26 and IFFTfactor 4)
start of case.in0 ---
TOTÂ XC_LDA (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
No "0001" at the end (Google autocorrect strikes again).
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Nov 28, 2017 6:35 AM, "Laurence Marks"
I looked into the two directories which you provided in a previous mail.
Why do you have 16 and 8 symm.ops in the corresponding struct files ???
Definitely you should also have in the 100 case 16 sym.ops.
I can therefore also see a vastly different number of k-points for the 2
scf files.
A better response after more coffee.
You might have found a simple (& therefore useful) case that highlights a
symmetry issue that I think is present, but have never been able to pin
down. The key now is to try and find some way to eliminate it, since it
could be in too many places (e.g.
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