Dear All,
I met a problem with the LDA+U calculation, using the latest version of exciting-helium.
After the U value was added, the ground state of the material was not changed at all.
I also check the density of states and it's exact the same as that when the U value was not
employed. I think it mightbe the case that the U value was not readed by the code at all.
Can someone tell me what's the problem of it? Any solution? Thanks for any help!
Below is my input for the ground state calculation, the orbital on which i want to add U parameter is 4f electron
of Ce atom.
<input xsi:noNamespaceSchemaLocation="/usr/local/exciting-helium/xml/excitinginput.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsltpath="/usr/local/exciting-helium/xml/"> <title>CeO2</title> <structure speciespath="./"> <crystal scale="10.225254" > <basevect>1.00000 0.00000 0.00000</basevect> <basevect>0.00000 1.00000 0.00000</basevect> <basevect>0.00000 0.000000 1.00000</basevect> </crystal> <species speciesfile="Ce_APWloLegacy.xml"> <atom coord=" 0.00000 0.00000 0.00000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.00000 0.50000 0.50000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.50000 0.00000 0.50000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.50000 0.50000 0.00000 " bfcmt="0.0 0.0 0.0" /> <LDAplusU J="0.7d0" U="7.0d0" l="3" /> <LDAplusU J="0.7d0" U="7.0d0" l="3" /> <LDAplusU J="0.7d0" U="7.0d0" l="3" /> <LDAplusU J="0.7d0" U="7.0d0" l="3" /> </species> <species speciesfile="O_APWloLegacy_BSE.xml"> <atom coord=" 0.25000 0.25000 0.25000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.75000 0.75000 0.25000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.75000 0.25000 0.75000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.25000 0.75000 0.75000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.25000 0.25000 0.75000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.75000 0.75000 0.75000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.75000 0.25000 0.25000 " bfcmt="0.0 0.0 0.0" /> <atom coord=" 0.25000 0.75000 0.25000 " bfcmt="0.0 0.0 0.0" /> </species> </structure> <groundstate lradstep="2" beta0="0.2d0" deband="0.01d0" lmaxvr="8" gmaxvr="16" ngridk="2 2 2" vkloff="0.05 0.15 0.25"> </groundstate> <properties> <dos winddos= "-1.0 1.0" /> </properties> </input>
Min WU
2011-5-2