I did not tried yet (lmbj without SOC). OK let me try with the same directory where I have converged my pbe-GGA calculation and let you know.
On Mon, 24 Jul, 2023, 1:47 pm , <fabien.t...@vasp.at> wrote: > It seems that this calculation was never going to converge. Try to run > lmBJ-SOC just after GGA-PBE-SOC (and save_lapw) in the same directory. > > Is lmBJ without SOC also showing such problems? > > On 24.07.2023 10:04, Burhan Ahmed wrote: > > 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 > _______________________________________________ > 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 >
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