Dear WIEN2k users In my [runsp_lapw -so -eece] run, [x lapw2 -eece] shows a strange work.
x lapw0 -p x lapw1 -up -p x lapw1 -dn -p x lapwso -up -orb -p x lapw2 -up -p -c -so x lapw2 -dn -p -c -so x lcore -up x lcore -dn x lapwdm -up -p -so -c x lapw2 -c -up -so -p -eece x lapw2 -c -dn -so -p -eece x lapw0 -p -eece x orb -up -p x orb -dn -p x mixer -eece -orb In the first call of lapw2 (without -eece) there is no problem. However in the second call of lapw2 (with -eece), the code warns me for the integration. * WARNING: EF not accurate, new emin,emax,NE-min,NE-max * not only once, but "every" cycle It there anyone who had similar experiences? My system is a cubic perovskite (transition-metal oxide) with ferromagnetic insulating phase. * I tried both of [TETRA] and [TEMP 0.005]. TETRA shows above problem, but describe well the insulating state. TEMP does not show the EF problem, but I could not get the insulating solution with TEMP. * Also I tried with a high k-mesh (32x32x32), but the problem still appeared. Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohoon
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html