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hellozhaoming / FCP-vasp-ase

ASE interface for fully constant potential with VASP
Apache License 2.0
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Convergence Problem #3

Open potti-charles opened 7 months ago

potti-charles commented 7 months ago

Dear Zhaoming,

Thanks for sharing this usefel tool.

I got one problem when I calculated the copper surface. The NELECT kept changing but not converged for long run.

This is the tmp-log-FCP.log

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loop | NELECT | Fermi(eV) | Fermishift(eV) | mu(eV) | Ucal(V) | conv(V) | Ewithoutentropy(eV) | Ewithoutentropy_grand(eV) | Etoten(eV) | Etoten_grand(eV) | Cpersurf(e/V/A^2) | time(s) -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- 1 | 416.5 | -7.58968 | 2.353605 | -5.4 | 0.636077 | 0.163923 | -100.321 | -212.286 | -111.965 | 0.0125 | 2709 |   2 | 416.3957 | -7.70972 | 2.353665 | -5.4 | 0.756054 | 0.043946 | -123.691 | -259.835 | -136.143 | 0.0125 | 3080 |   3 | 416.3574 | -7.44744 | 2.353669 | -5.4 | 0.493771 | 0.306229 | -115.005 | -242.759 | -127.755 | 0.017079 | 3120 |   4 | 416.0911 | -7.62028 | 2.353673 | -5.4 | 0.666611 | 0.133389 | -113.434 | -241.69 | -128.256 | 0.017079 | 3096 |   5 | 412.4948 | -9.58383 | 2.353642 | -5.4 | 2.630192 | -1.83019 | -76.4291 | -119.114 | -76.4528 | -119.138 | 0.529477 | 3172 6 | 416.0491 | -7.72991 | 2.353669 | -5.4 | 0.776243 | 0.023757 | -108.167 | -231.476 | -123.31 | 0.038139 | 3094 |   7 | 416.003 | -7.79553 | 2.353669 | -5.4 | 0.841859 | -0.04186 | -111.813 | -239.125 | -127.313 | 0.038108 | 3088 |   8 | 416.0844 | -7.57615 | 2.353605 | -5.4 | 0.622548 | 0.177452 | -113.066 | -241.007 | -127.94 | 0.038167 | 3183 |   9 | 415.7423 | -8.00652 | 2.353605 | -5.4 | 1.052917 | -0.25292 | -113.793 | -245.112 | -131.319 | 0.037864 | 3086 |   10 | 416.2299 | -7.43499 | 2.353605 | -5.4 | 0.481385 | 0.318615 | -114.495 | -242.731 | -128.237 | 0.037861 | 3095 |   11 | 415.1292 | -8.36489 | 2.353605 | -5.4 | 1.41128 | -0.61128 | -105.62 | -233.522 | -127.902 | 0.067844 | 3080 |  

we can see that the Ucal changes, but not converged to the set value of 0.8 V. How can I fix it?

P.S. This is my script

from ase.calculators.FCPelectrochem import FCP

from ase.calculators.vasp import Vasp from ase.io import read from ase.optimize import LBFGS

cal_sol=Vasp(xc='PBE', #functional pp='PBE', #type of pseudopotential kpts=(3, 3, 1), #kpoint ncore=4, ispin=2,lasph=True,ismear=0, sigma=0.1, algo='Fast', ediff=1E-5, prec='Accurate', encut=400, nelm=500 , addgrid='Ture',lreal='Auto',lorbit=11, ldau_luj={'Cu': {'L': 2, 'U': 5.0, 'J': 0.46}}, lmaxmix=4, #parameters for SCF tau=0, lrhoion=False, lsol=True, eb_k=78.4, lambda_d_k=3.0, #parameters for vaspsol lwave=True, lcharg = False, #write WAVECAR to speed up the SCF of the next ionic step ) cal_sol.set(label='sol', directory='sol')

cal_FP=FCP(innercalc=cal_sol, fcptxt='log-fcp.txt', U=0.8, NELECT = 416.5, C = 1/80, #1/k capacitance per A^2 FCPmethod = 'Newton-fitting', FCPconv=0.01, NELECT0=418, adaptive_lr=False, work_ref=4.6, max_FCP_iter=10000 )

atoms=read('POSCAR') atoms.calc=cal_FP dyn=LBFGS(atoms, trajectory='fp.traj') dyn.run(fmax=0.01)

This is my POSCAR CONTCAR 1.0 6.640630 -3.833971 0.000000 0.000000 7.667940 0.000000 0.000000 0.000000 16.260851 H C O Cu Ag 2 2 2 33 3 Selective Dynamics Direct 0.835122 0.729924 0.606477 T T T 0.192244 -0.032920 0.602237 T T T 0.829531 0.725088 0.489406 T T T 0.033103 0.896433 0.497212 T T T 0.736450 0.649656 0.563126 T T T 0.080419 0.950958 0.566204 T T T 0.946910 0.978576 0.008843 F F F 0.940488 0.987888 0.393301 T T T 0.167276 0.088266 0.264884 T T T 0.058644 0.201401 0.134865 F F F 0.280228 0.978880 0.009939 F F F 0.258950 0.972238 0.401684 T T T 0.497780 0.089135 0.264434 T T T 0.390635 0.201232 0.135802 F F F 0.613327 0.978685 0.008384 F F F 0.617769 0.980433 0.391651 T T T 0.831692 0.087360 0.261974 T T T 0.724487 0.200199 0.133988 F F F 0.947145 0.312759 0.009600 F F F 0.944833 0.311880 0.386815 T T T 0.169872 0.425090 0.263198 T T T 0.058967 0.534527 0.134288 F F F 0.280658 0.312533 0.010239 F F F 0.502950 0.423431 0.267105 T T T 0.391766 0.534532 0.134958 F F F 0.613326 0.312687 0.009926 F F F 0.831455 0.421761 0.262207 T T T 0.724174 0.534967 0.133898 F F F 0.946623 0.645636 0.009342 F F F 0.939715 0.635500 0.391270 T T T 0.166353 0.756119 0.265096 T T T 0.057968 0.869642 0.134726 F F F 0.280875 0.645952 0.009577 F F F 0.501393 0.753946 0.265366 T T T 0.392576 0.869471 0.135091 F F F 0.613685 0.645050 0.008338 F F F 0.629998 0.658682 0.396681 T T T 0.835556 0.757300 0.261589 T T T 0.725275 0.868654 0.133221 F F F 0.616943 0.306214 0.418494 T T T 0.281567 0.655506 0.412118 T T T 0.276890 0.314533 0.406836 T T T

IMPLICIT-NONE commented 5 months ago

Hi, this issue may be caused by insufficient kpoints resulting in the Fermi energy levels constantly jumping between two k-points with large energy level differences during the calculation. Try using a larger kpoint, or a larger SIGMA value. image