Hi Everyone, I'm currently having issues achieving convergence for my SCF calculations with SOC on nickel intercalated TaSe2. Since it is a metal, I've tried increasing the total number of bands and that didn't really work. I've also tried using local Thomas Fermi mixing due to address its elongated unit cell, as well as increased the ecutwfc and k-point density. So far the best scf accuracy I can achieve it ~2e-6 eV. One thing I've noticed is when the scf accuracy reaches 2e-6 eV, it will begin to oscillate from between 3e-6 to 2e-6 eV. I'm not sure what else to try. Anyways, thank you for reading this post and if you have any suggestions or tips, I would greatly appreciate hearing them.
Here is my input ################################################# &CONTROL calculation='scf' prefix='TaNiSe' restart_mode='from_scratch' outdir='./outdir/' pseudo_dir='/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos/' / &SYSTEM ibrav = 0, celldm(1)=12.991867, nat = 26, ntyp = 3, ecutwfc = 70, ecutrho = 700, occupations = 'smearing', degauss = 0.01, smearing = 'mv' nbnd = 660 noncolin=.true. lspinorb=.true. starting_magnetization(1)=0.8 / &ELECTRONS mixing_mode='local-TF' conv_thr = 1.0d-9, / ATOMIC_SPECIES Ni 58.6934 Ni.rel-pbe-spn-kjpaw_psl.1.0.0.UPF Ta 180.94788 Ta.rel-pbe-spfn-kjpaw_psl.1.0.0.UPF Se 78.96 Se.rel-pbe-dn-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS (alat) 1.004956653 0.000000000 0.000000000 -0.502478327 0.870317991 0.000000000 0.000000000 0.000000000 1.808363590 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 -0.0000000000 0.0000000000 Ni -0.0000000000 -0.0000000000 0.5000000000 Ta 0.0000000000 0.0000000000 0.7500000000 Ta 0.0000000000 -0.0000000000 0.2500000000 Ta 0.9795988645 0.4897994323 0.2500000000 Ta 0.5102005677 0.4897994323 0.2500000000 Ta 0.5102005677 0.0204011355 0.2500000000 Ta 0.0204011355 0.5102005677 0.7500000000 Ta 0.4897994323 0.5102005677 0.7500000000 Ta 0.4897994323 0.9795988645 0.7500000000 Se 0.6666666700 0.3333333300 0.3922175119 Se 0.3333333300 0.6666666700 0.6077824881 Se 0.3333333300 0.6666666700 0.8922175119 Se 0.6666666700 0.3333333300 0.1077824881 Se 0.6624039120 0.8312019560 0.3820242878 Se 0.1687980440 0.8312019560 0.3820242878 Se 0.1687980440 0.3375960880 0.3820242878 Se 0.3375960880 0.1687980440 0.6179757122 Se 0.8312019560 0.1687980440 0.6179757122 Se 0.8312019560 0.6624039120 0.6179757122 Se 0.3375960880 0.1687980440 0.8820242878 Se 0.8312019560 0.1687980440 0.8820242878 Se 0.8312019560 0.6624039120 0.8820242878 Se 0.6624039120 0.8312019560 0.1179757122 Se 0.1687980440 0.8312019560 0.1179757122 Se 0.1687980440 0.3375960880 0.1179757122 K_POINTS automatic 13 13 7 0 0 0 ################################################# End of input Last few iterations of output ################################################# Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 4.2 total cpu time spent up to now is 62608.6 secs total energy = -17171.63213074 Ry estimated scf accuracy < 0.00000313 Ry total magnetization = 0.00 0.00 2.38 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 34 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 64690.6 secs total energy = -17171.63214316 Ry estimated scf accuracy < 0.00000314 Ry total magnetization = -0.00 0.00 2.38 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 35 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 66352.1 secs total energy = -17171.63194323 Ry estimated scf accuracy < 0.00000339 Ry total magnetization = 0.00 -0.00 2.38 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 36 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 5.3 total cpu time spent up to now is 68566.2 secs total energy = -17171.63217226 Ry estimated scf accuracy < 0.00000263 Ry total magnetization = -0.00 -0.00 2.38 Bohr mag/cell absolute magnetization = 2.87 Bohr mag/cell iteration # 37 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 5.2 total cpu time spent up to now is 70693.8 secs total energy = -17171.63216140 Ry estimated scf accuracy < 0.00000268 Ry total magnetization = 0.00 0.00 2.38 Bohr mag/cell absolute magnetization = 2.87 Bohr mag/cell iteration # 38 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 6.2 total cpu time spent up to now is 73119.5 secs total energy = -17171.63204582 Ry estimated scf accuracy < 0.00000351 Ry total magnetization = -0.00 0.00 2.38 Bohr mag/cell absolute magnetization = 2.92 Bohr mag/cell iteration # 39 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 4.5 total cpu time spent up to now is 75281.8 secs total energy = -17171.63218978 Ry estimated scf accuracy < 0.00000285 Ry total magnetization = 0.00 -0.00 2.38 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 40 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 6.0 total cpu time spent up to now is 77599.0 secs total energy = -17171.63247747 Ry estimated scf accuracy < 0.00000310 Ry total magnetization = -0.00 0.00 2.38 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 41 ecut= 70.00 Ry beta= 0.70 Davidson diagonalization with overlap ################################################# Thank you, Stephen -- *University of California, Berkeley* *Department of Letter and Sciences*
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users