Dear Prof. Gavin, The problem is solved by changing Rmt of P to 1.45.
Thank you so much! with regards, On Sat, 18 Sept 2021 at 20:27, Gavin Abo <gabo13...@gmail.com> wrote: > You might want to check what value you used for -ecut as I noticed a > WARNING from lstart of WIEN2k 21.1 if the default value of -6.0 is used: > > username@computername:~/Desktop/test/LFP_opt$ ls > LFP_opt.struct > username@computername:~/Desktop/test/LFP_opt$ init_lapw -b -ecut -6.0 > ... > next is lstart > SELECT XCPOT: > recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96] > LDA [( 5)] > WC [(11) GGA of Wu-Cohen 2006] > PBESOL [(19) GGA of Perdew etal. 2008] > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to > select core state > STOP LSTART ENDS > WARNING: 0.057 P CORE electrons leak out of MT-sphere !!!! > :WARNING: 0.057 P CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > :WARNING: ORBITAL: 2P* -9.172 -9.141 > :WARNING: ORBITAL: 2P -9.104 -9.074 > file .lcore created, scf-cycle with core-density superposition ! > ... > > I see that your struct has P and O atoms. The ghostbands error your > encountering might be a common problem with struct files having those > atoms. You might want to search past posts to see if they can help with > that such as at the two links: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20276.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html > > On 9/18/2021 4:37 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I want to run a volume optimization for LiFePO4. However, > at the first iteration it shows a Ghost Band error. I have attached the > struct file (both initial & -2% decreased volume struct) herewith this mail. > > Thanks in advance. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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