[Wien] Question about mBJ+eece
Dear WIEN2k users Can mBJ+eece show a reasonable result? i.e., Is there any possibility of overestimation on the strong correlation effects? Recently, I god some results of mBJ+SO & GGA+SO+eece & mBJ+SO+eece , but only mBJ+SO+eece showed an expected result. Thank you in advance for any helpful advice. Have a nice day.! - 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WARNING with eece (EF not accurate)
Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs: ### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist ### case.in2ceece ### TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 1 3 1 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Does runeece_lapw have a small bug ..? (wrong NE value) I made some change to write the correct value of NE (15 → 115), then the problem disappeared. Thank you again for your help :) Have a nice day♧ - 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WARNING with eece (EF not accurate)
Compare your case.in2 and in2eece files. How do they differ ?? It might be the EMIN in your case.ineece is too low and you are cutting states ??? On 09/29/2016 12:32 PM, Kyohn Ahn wrote: 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
[Wien] WARNING with eece (EF not accurate)
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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
