The results from the last 20 iterations (for lmbj calculation) Analysis of parameter: :ENE :DIS :GAP in bi2te3lmbj.scf (showing last 20 / 1 lines)
--- ENE ----------- :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11941651 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11305258 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.10571778 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.09359536 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.08522256 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07976176 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07273400 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.06627481 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05653160 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05078986 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.04165986 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02824173 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02513981 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.01487899 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.00743085 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99627176 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99306205 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.98317825 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.97811958 :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.96939695 --- DIS ----------- :DIS : CHARGE DISTANCE ( 4.2460241 for atom 3 spin 1) 2.0217470 :DIS : CHARGE DISTANCE ( 4.2354501 for atom 3 spin 1) 2.0167505 :DIS : CHARGE DISTANCE ( 4.2249023 for atom 3 spin 1) 2.0117662 :DIS : CHARGE DISTANCE ( 4.2143828 for atom 3 spin 1) 2.0067942 :DIS : CHARGE DISTANCE ( 4.2038864 for atom 3 spin 1) 2.0018343 :DIS : CHARGE DISTANCE ( 4.1934158 for atom 3 spin 1) 1.9968867 :DIS : CHARGE DISTANCE ( 4.1829711 for atom 3 spin 1) 1.9919508 :DIS : CHARGE DISTANCE ( 4.1725544 for atom 3 spin 1) 1.9870274 :DIS : CHARGE DISTANCE ( 4.1621656 for atom 3 spin 1) 1.9821164 :DIS : CHARGE DISTANCE ( 4.1518018 for atom 3 spin 1) 1.9772172 :DIS : CHARGE DISTANCE ( 4.1414653 for atom 3 spin 1) 1.9723300 :DIS : CHARGE DISTANCE ( 4.1311557 for atom 3 spin 1) 1.9674546 :DIS : CHARGE DISTANCE ( 4.1208686 for atom 3 spin 1) 1.9625908 :DIS : CHARGE DISTANCE ( 4.1106085 for atom 3 spin 1) 1.9577392 :DIS : CHARGE DISTANCE ( 4.1003736 for atom 3 spin 1) 1.9528994 :DIS : CHARGE DISTANCE ( 4.0901658 for atom 3 spin 1) 1.9480720 :DIS : CHARGE DISTANCE ( 4.0799795 for atom 3 spin 1) 1.9432557 :DIS : CHARGE DISTANCE ( 4.0698205 for atom 3 spin 1) 1.9384514 :DIS : CHARGE DISTANCE ( 4.0596869 for atom 3 spin 1) 1.9336590 :DIS : CHARGE DISTANCE ( 4.0495779 for atom 3 spin 1) 1.9288781 ######################################### Yes I have converged the calculation using PBE-GGA and PBE-GGA with SO. And in both the cases I have found the metallic nature of crystal (using grep :GAP) and also in band structure the VB crosses the Fermi level. ########################################## No, I didn't use the previous electron and kinetic energy density for the lmbj calculation. What I did is created a new directory and I did the fresh calculation. On Mon, Jul 24, 2023 at 1:22 PM <fabien.t...@vasp.at> wrote: > > Could you show how the total energy and distance charge evolve during > the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in > case.scf)? > > Before using lmBJ-SOC, did you succeed to converge a calculation on your > system using another method, like GGA-PBE or lmBJ without SOC? If yes, > have you tried to start the lmBJ-SOC calculation by using the electron > density (case.clmsum) and kinetic-energy density (case.tausum) obtained > from such a previous calculation that converged? > > > On 22.07.2023 05:47, Burhan Ahmed wrote: > > Dear experts, I am doing an scf calculation taking lmbj potential. My > > system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever > > I try to run the scf calculation including SOC, after 999 iteration > > the scf is still not converged. I have analyzed the scf file, it shows > > the fluctuating nature. At first the selected Rmt was 2.5 then I > > reduces it to 2.34 and again convergence failed after 999 cycle. I > > have included -hdlo and -lvns 8 switch in init_lapw as it shows heavy > > atom. I am attaching the case.struct file. Hoping for any > > suggestion/solution. > > > > Regards > > > > Burhan Ahmed > > > > Research Scholar, AUS > > _______________________________________________ > > 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 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 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