[QE-users] Convergence Issues?
Stephen Zhang
lolzen at berkeley.edu
Mon Jan 25 07:30:16 CET 2021
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*
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