[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab
启明
386514315 at qq.com
Thu Jun 13 09:24:07 CEST 2024
Dear QE Members,
I am currently using Quantum ESPRESSO version 7.1 to perform a geometry optimization of a LiCoO2 (104) slab model. However, I have encountered an issue where the estimated SCF accuracy remains very high, showing no signs of convergence. I am seeking your guidance on how to address this problem.
Below are the specifics of my setup:
Pseudopotentials: SSSP Efficiency PBEsol (version 1.3)
Hubbard + U: U value of 3.3 for Co 3d orbitals
Spin polarization: Enabled with initial magnetic moments set to 0.2 for Co, and 0 for O and Li
The accuracy come up:
grep accuracy relax.out
estimated scf accuracy < 683.99313863 Ry
estimated scf accuracy < 1680.23833423 Ry
estimated scf accuracy < 799.10032407 Ry
estimated scf accuracy < 746.06503493 Ry
estimated scf accuracy < 281.54176786 Ry
estimated scf accuracy < 64.64948181 Ry
estimated scf accuracy < 60.47253139 Ry
estimated scf accuracy < 115.57632076 Ry
estimated scf accuracy < 64.32250282 Ry
estimated scf accuracy < 73.71204719 Ry
estimated scf accuracy < 136.43584529 Ry
estimated scf accuracy < 181.45145976 Ry
estimated scf accuracy < 125.54931564 Ry
estimated scf accuracy < 40.13484530 Ry
estimated scf accuracy < 34.47801532 Ry
estimated scf accuracy < 19.49622999 Ry
estimated scf accuracy < 36.99664038 Ry
estimated scf accuracy < 75.11785795 Ry
estimated scf accuracy < 9.34806434 Ry
estimated scf accuracy < 2.68862668 Ry
estimated scf accuracy < 76.34329018 Ry
estimated scf accuracy < 71.15638347 Ry
estimated scf accuracy < 38.00375171 Ry
estimated scf accuracy < 10.85663187 Ry
estimated scf accuracy < 9.25791794 Ry
estimated scf accuracy < 32.74657553 Ry
estimated scf accuracy < 42.10644322 Ry
estimated scf accuracy < 99.18515733 Ry
estimated scf accuracy < 8.96791200 Ry
estimated scf accuracy < 3.33933862 Ry
estimated scf accuracy < 64.50276468 Ry
estimated scf accuracy < 77.14021391 Ry
estimated scf accuracy < 21.39675280 Ry
estimated scf accuracy < 4.59986129 Ry
estimated scf accuracy < 6.20430812 Ry
estimated scf accuracy < 31.11556726 Ry
estimated scf accuracy < 17.93391318 Ry
estimated scf accuracy < 56.23395226 Ry
estimated scf accuracy < 4.69238775 Ry
estimated scf accuracy < 9.43424217 Ry
estimated scf accuracy < 22.30637447 Ry
estimated scf accuracy < 43.61667029 Ry
estimated scf accuracy < 20.29777859 Ry
estimated scf accuracy < 4.18054308 Ry
estimated scf accuracy < 17.41831504 Ry
estimated scf accuracy < 27.06084966 Ry
estimated scf accuracy < 18.05610636 Ry
estimated scf accuracy < 38.30874640 Ry
estimated scf accuracy < 8.85811316 Ry
estimated scf accuracy < 9.99845338 Ry
estimated scf accuracy < 14.80069893 Ry
estimated scf accuracy < 12.76076564 Ry
estimated scf accuracy < 20.69831668 Ry
estimated scf accuracy < 9.92931561 Ry
estimated scf accuracy < 11.52763961 Ry
estimated scf accuracy < 17.08683439 Ry
estimated scf accuracy < 16.95894682 Ry
estimated scf accuracy < 32.81243750 Ry
estimated scf accuracy < 23.68890597 Ry
estimated scf accuracy < 15.93501944 Ry
estimated scf accuracy < 12.35943929 Ry
estimated scf accuracy < 25.82315448 Ry
estimated scf accuracy < 26.53564044 Ry
estimated scf accuracy < 15.94907467 Ry
estimated scf accuracy < 22.26213170 Ry
estimated scf accuracy < 39.36701131 Ry
estimated scf accuracy < 19.26801811 Ry
estimated scf accuracy < 42.31712047 Ry
estimated scf accuracy < 28.77302789 Ry
estimated scf accuracy < 21.18496012 Ry
estimated scf accuracy < 26.51772646 Ry
estimated scf accuracy < 37.82529292 Ry
estimated scf accuracy < 37.93008390 Ry
estimated scf accuracy < 27.69194003 Ry
estimated scf accuracy < 30.63391266 Ry
estimated scf accuracy < 63.35358906 Ry
estimated scf accuracy < 24.51593516 Ry
estimated scf accuracy < 46.16879580 Ry
estimated scf accuracy < 35.08776261 Ry
estimated scf accuracy < 35.85001745 Ry
estimated scf accuracy < 40.60505381 Ry
estimated scf accuracy < 43.25539078 Ry
estimated scf accuracy < 58.48531068 Ry
estimated scf accuracy < 38.42813819 Ry
estimated scf accuracy < 52.16325081 Ry
estimated scf accuracy < 78.17054264 Ry
estimated scf accuracy < 39.65407948 Ry
estimated scf accuracy < 48.44000614 Ry
estimated scf accuracy < 40.94869183 Ry
estimated scf accuracy < 50.50554725 Ry
estimated scf accuracy < 53.04918762 Ry
estimated scf accuracy < 51.51624204 Ry
estimated scf accuracy < 71.79239246 Ry
estimated scf accuracy < 57.16408136 Ry
estimated scf accuracy < 70.77512643 Ry
estimated scf accuracy < 82.39311772 Ry
estimated scf accuracy < 47.21134393 Ry
estimated scf accuracy < 61.14234864 Ry
estimated scf accuracy < 84.07552386 Ry
estimated scf accuracy < 68.54949446 Ry
estimated scf accuracy < 49.19882652 Ry
estimated scf accuracy < 59.08553254 Ry
estimated scf accuracy < 73.60116795 Ry
estimated scf accuracy < 72.80042313 Ry
estimated scf accuracy < 80.71481254 Ry
estimated scf accuracy < 173.13626703 Ry
estimated scf accuracy < 93.12086554 Ry
estimated scf accuracy < 74.53717509 Ry
estimated scf accuracy < 95.27952209 Ry
estimated scf accuracy < 94.53439662 Ry
estimated scf accuracy < 74.80852985 Ry
estimated scf accuracy < 93.94226665 Ry
estimated scf accuracy < 114.45525763 Ry
estimated scf accuracy < 129.94784525 Ry
estimated scf accuracy < 131.40578001 Ry
estimated scf accuracy < 400.27633782 Ry
estimated scf accuracy < 119.82788722 Ry
estimated scf accuracy < 103.10113765 Ry
estimated scf accuracy < 144.37622646 Ry
estimated scf accuracy < 109.73049481 Ry
estimated scf accuracy < 148.96128466 Ry
estimated scf accuracy < 143.98651344 Ry
estimated scf accuracy < 192.43060660 Ry
estimated scf accuracy < 191.56184198 Ry
estimated scf accuracy < 169.17731433 Ry
estimated scf accuracy < 304.05230369 Ry
estimated scf accuracy < 140.76824567 Ry
estimated scf accuracy < 157.24628398 Ry
estimated scf accuracy < 186.94267433 Ry
estimated scf accuracy < 158.00480182 Ry
estimated scf accuracy < 280.02221561 Ry
estimated scf accuracy < 200.93487293 Ry
estimated scf accuracy < 220.40826043 Ry
estimated scf accuracy < 241.87410758 Ry
estimated scf accuracy < 160.06804495 Ry
estimated scf accuracy < 527.95092423 Ry
estimated scf accuracy < 210.72278596 Ry
estimated scf accuracy < 216.01181815 Ry
estimated scf accuracy < 214.91098389 Ry
estimated scf accuracy < 204.70871263 Ry
estimated scf accuracy < 311.07227117 Ry
estimated scf accuracy < 202.33024312 Ry
estimated scf accuracy < 333.67535135 Ry
estimated scf accuracy < 322.16730090 Ry
estimated scf accuracy < 225.05006539 Ry
estimated scf accuracy < 647.26498777 Ry
estimated scf accuracy < 229.73183518 Ry
estimated scf accuracy < 278.94051246 Ry
estimated scf accuracy < 232.13428982 Ry
estimated scf accuracy < 216.93729763 Ry
estimated scf accuracy < 329.85455627 Ry
estimated scf accuracy < 348.85379837 Ry
estimated scf accuracy < 436.14291079 Ry
estimated scf accuracy < 411.03140031 Ry
estimated scf accuracy < 247.94775732 Ry
estimated scf accuracy < 777.10225610 Ry
estimated scf accuracy < 323.15987620 Ry
estimated scf accuracy < 362.05040560 Ry
estimated scf accuracy < 265.68081167 Ry
estimated scf accuracy < 247.76620172 Ry
estimated scf accuracy < 578.62357403 Ry
estimated scf accuracy < 445.48964737 Ry
estimated scf accuracy < 474.06748855 Ry
estimated scf accuracy < 502.49726461 Ry
estimated scf accuracy < 344.71115003 Ry
estimated scf accuracy < 960.30796258 Ry
estimated scf accuracy < 424.28491326 Ry
estimated scf accuracy < 568.69476792 Ry
estimated scf accuracy < 336.20478177 Ry
estimated scf accuracy < 306.50022518 Ry
estimated scf accuracy < 879.31495025 Ry
estimated scf accuracy < 460.86452135 Ry
estimated scf accuracy < 543.21107503 Ry
estimated scf accuracy < 591.39966602 Ry
estimated scf accuracy < 434.25208728 Ry
estimated scf accuracy < 1066.02762422 Ry
estimated scf accuracy < 461.06020051 Ry
estimated scf accuracy < 689.61337484 Ry
estimated scf accuracy < 418.80026034 Ry
estimated scf accuracy < 441.23365054 Ry
estimated scf accuracy < 812.46278071 Ry
estimated scf accuracy < 550.03508926 Ry
estimated scf accuracy < 685.07887350 Ry
estimated scf accuracy < 687.87109739 Ry
estimated scf accuracy < 588.09769499 Ry
estimated scf accuracy < 1155.65804999 Ry
estimated scf accuracy < 572.32548196 Ry
estimated scf accuracy < 696.81204270 Ry
estimated scf accuracy < 560.24446514 Ry
estimated scf accuracy < 541.64701209 Ry
estimated scf accuracy < 1054.46142958 Ry
estimated scf accuracy < 695.66229622 Ry
estimated scf accuracy < 765.93198248 Ry
estimated scf accuracy < 789.43714203 Ry
estimated scf accuracy < 878.09577798 Ry
estimated scf accuracy < 1213.21844860 Ry
estimated scf accuracy < 674.84718384 Ry
estimated scf accuracy < 801.73318054 Ry
estimated scf accuracy < 627.13773544 Ry
estimated scf accuracy < 557.18316366 Ry
estimated scf accuracy < 1190.28215424 Ry
estimated scf accuracy < 809.20724445 Ry
estimated scf accuracy < 863.45836431 Ry
estimated scf accuracy < 822.91828231 Ry
estimated scf accuracy < 906.02578703 Ry
estimated scf accuracy < 1572.99803385 Ry
estimated scf accuracy < 725.96369577 Ry
estimated scf accuracy < 914.88117015 Ry
estimated scf accuracy < 690.40848363 Ry
estimated scf accuracy < 622.39720232 Ry
estimated scf accuracy < 1248.74622482 Ry
estimated scf accuracy < 827.05349182 Ry
estimated scf accuracy < 873.80979772 Ry
estimated scf accuracy < 880.51909417 Ry
estimated scf accuracy < 933.51501081 Ry
estimated scf accuracy < 1747.68943446 Ry
estimated scf accuracy < 762.91837737 Ry
estimated scf accuracy < 1004.95482874 Ry
estimated scf accuracy < 720.16800542 Ry
estimated scf accuracy < 687.83350112 Ry
estimated scf accuracy < 1361.24275792 Ry
estimated scf accuracy < 838.38510879 Ry
estimated scf accuracy < 900.24916956 Ry
estimated scf accuracy < 918.70477686 Ry
estimated scf accuracy < 922.30924259 Ry
estimated scf accuracy < 1775.29157581 Ry
estimated scf accuracy < 776.10315076 Ry
estimated scf accuracy < 991.09499489 Ry
The input file is:
&CONTROL
calculation = 'relax'
etot_conv_thr = 1.6000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './result/'
prefix = 'PBe_standard'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 128
nosym = .false.
tot_charge = 0
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
nspin = 2
starting_magnetization(1) = 0.2
starting_magnetization(2) = 0
starting_magnetization(3) = 0
/
&ELECTRONS
conv_thr = 2.5600000000d-08
electron_maxstep = 300
mixing_beta = 4.0000000000d-01
/
&IONS
/
ATOMIC_SPECIES
Co 58.933195 co_pbesol_v1.2.uspp.F.UPF
Li 6.941 li_pbesol_v1.4.uspp.F.UPF
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Li 0.1250000340 0.1206433300 0.0495329600 0 0 0
Li 0.6250000340 0.1206433300 0.0495329600 0 0 0
Li 0.1250000310 0.6206445680 0.0495330000 0 0 0
Li 0.6250000100 0.6206445680 0.0495330000 0 0 0
Li 0.3750000550 0.1206443370 0.0495330290 0 0 0
Li 0.8750000120 0.1206443370 0.0495330290 0 0 0
Li 0.3749999890 0.6206433090 0.0495329400 0 0 0
Li 0.8749999890 0.6206433090 0.0495329400 0 0 0
Li 0.1250000404 0.3780295036 0.2212546971 1 1 1
Li 0.6249998277 0.3780295766 0.2212545497 1 1 1
Li 0.1250000230 0.8780293786 0.2212547105 1 1 1
Li 0.6249997561 0.8780296130 0.2212546779 1 1 1
Li 0.3750000114 0.3780296173 0.2212546074 1 1 1
Li 0.8749999452 0.3780295631 0.2212546411 1 1 1
Li 0.3749999660 0.8780295924 0.2212545034 1 1 1
Li 0.8750000466 0.8780295511 0.2212542709 1 1 1
Li 0.2499999070 0.2632379011 0.3036281877 1 1 1
Li 0.7499998261 0.2632377363 0.3036282151 1 1 1
Li 0.2499998760 0.7632365443 0.3036283650 1 1 1
Li 0.7499998886 0.7632367281 0.3036281905 1 1 1
Li 0.5000000328 0.2632371125 0.3036282823 1 1 1
Li 0.9999994533 0.2632369911 0.3036280594 1 1 1
Li 0.5000000038 0.7632375177 0.3036284086 1 1 1
Li 0.9999994937 0.7632373684 0.3036282400 1 1 1
Li 0.0000000000 0.0043195900 0.1330254670 0 0 0
Li 0.5000000020 0.0043195900 0.1330254670 0 0 0
Li -0.0000000000 0.5043195950 0.1330254670 0 0 0
Li 0.4999999780 0.5043195950 0.1330254670 0 0 0
Li 0.2500000020 0.0043195900 0.1330254670 0 0 0
Li 0.7500000230 0.0043195900 0.1330254670 0 0 0
Li 0.2500000000 0.5043195950 0.1330254670 0 0 0
Li 0.7500000000 0.5043195950 0.1330254670 0 0 0
Co 0.2499996328 0.0061052840 0.2997086307 1 1 1
Co 0.7499995883 0.0061053389 0.2997085072 1 1 1
Co 0.2499997334 0.5061052914 0.2997089269 1 1 1
Co 0.7499996237 0.5061052026 0.2997087941 1 1 1
Co 0.4999998098 0.0061056284 0.2997084913 1 1 1
Co 0.9999994969 0.0061053998 0.2997083325 1 1 1
Co 0.4999999241 0.5061053849 0.2997088970 1 1 1
Co 0.9999995450 0.5061052466 0.2997090034 1 1 1
Co -0.0000000000 0.2543197200 0.1330254280 0 0 0
Co 0.4999999900 0.2543197200 0.1330254280 0 0 0
Co -0.0000000000 0.7543196990 0.1330254280 0 0 0
Co 0.5000000090 0.7543196990 0.1330254280 0 0 0
Co 0.2499999690 0.2543197200 0.1330254280 0 0 0
Co 0.7500000540 0.2543197200 0.1330254280 0 0 0
Co 0.2499999670 0.7543196990 0.1330254280 0 0 0
Co 0.7500000300 0.7543196990 0.1330254280 0 0 0
Co 0.1250000013 0.1323096671 0.2177217230 1 1 1
Co 0.6250000380 0.1323098372 0.2177217881 1 1 1
Co 0.1249998797 0.6323099923 0.2177220785 1 1 1
Co 0.6249996762 0.6323099185 0.2177220378 1 1 1
Co 0.3749996261 0.1323098389 0.2177218009 1 1 1
Co 0.8749995351 0.1323096375 0.2177217108 1 1 1
Co 0.3749998386 0.6323100133 0.2177220352 1 1 1
Co 0.8749998822 0.6323097918 0.2177220460 1 1 1
Co 0.1250001870 0.3809979730 0.0523704740 0 0 0
Co 0.6250002080 0.3809979730 0.0523704740 0 0 0
Co 0.1250000890 0.8809976380 0.0523704990 0 0 0
Co 0.6250001420 0.8809976380 0.0523704990 0 0 0
Co 0.3750001020 0.3809974280 0.0523703450 0 0 0
Co 0.8750001440 0.3809974280 0.0523703450 0 0 0
Co 0.3750000780 0.8809977220 0.0523705180 0 0 0
Co 0.8750002060 0.8809977220 0.0523705180 0 0 0
O 0.1249997923 0.1238205150 0.2983628266 1 1 1
O 0.6250000897 0.1238207593 0.2983628668 1 1 1
O 0.1249998143 0.6238209326 0.2983628658 1 1 1
O 0.6250000504 0.6238209140 0.2983628738 1 1 1
O 0.3749997347 0.1238208193 0.2983628819 1 1 1
O 0.8749997590 0.1238206900 0.2983628095 1 1 1
O 0.3749999358 0.6238210123 0.2983628443 1 1 1
O 0.8749996108 0.6238210233 0.2983628677 1 1 1
O 0.1250001490 0.3696637660 0.1298954880 0 0 0
O 0.6250001280 0.3696637660 0.1298954880 0 0 0
O 0.1250001680 0.8696638070 0.1298954880 0 0 0
O 0.6250001900 0.8696638070 0.1298954880 0 0 0
O 0.3750001490 0.3696637660 0.1298954880 0 0 0
O 0.8750002340 0.3696637660 0.1298954880 0 0 0
O 0.3750001680 0.8696638070 0.1298954880 0 0 0
O 0.8750002110 0.8696638070 0.1298954880 0 0 0
O 0.9999998654 0.2471236269 0.2138224913 1 1 1
O 0.5000000203 0.2471238816 0.2138226707 1 1 1
O 0.9999999623 0.7471236884 0.2138224085 1 1 1
O 0.4999998766 0.7471238294 0.2138225142 1 1 1
O 0.2500000075 0.2471238022 0.2138225449 1 1 1
O 0.7499999029 0.2471237597 0.2138226128 1 1 1
O 0.2500000503 0.7471238445 0.2138224989 1 1 1
O 0.7499999086 0.7471236539 0.2138224808 1 1 1
O 0.4999996790 0.4908594850 0.0471724970 0 0 0
O -0.0000000000 0.4908594850 0.0471724970 0 0 0
O -0.0000000000 0.9908594430 0.0471726460 0 0 0
O 0.5000004200 0.9908594430 0.0471726460 0 0 0
O 0.2500007410 0.4908594850 0.0471725120 0 0 0
O 0.7500007190 0.4908594850 0.0471725120 0 0 0
O 0.2500000170 0.9908594430 0.0471726460 0 0 0
O 0.7500000170 0.9908594430 0.0471726460 0 0 0
O 0.1249995311 0.3957569406 0.3054240827 1 1 1
O 0.6249996458 0.3957568307 0.3054239305 1 1 1
O 0.1249996293 0.8957564685 0.3054241208 1 1 1
O 0.6249997635 0.8957565926 0.3054240642 1 1 1
O 0.3749997053 0.3957570968 0.3054239767 1 1 1
O 0.8749994544 0.3957568083 0.3054240124 1 1 1
O 0.3749994922 0.8957567669 0.3054241886 1 1 1
O 0.8749991647 0.8957564928 0.3054238865 1 1 1
O 0.1249997990 0.1389756020 0.1361553270 0 0 0
O 0.6249998310 0.1389756020 0.1361553270 0 0 0
O 0.1249997970 0.6389756330 0.1361553270 0 0 0
O 0.6249998500 0.6389756330 0.1361553270 0 0 0
O 0.3749997670 0.1389756020 0.1361553270 0 0 0
O 0.8749998090 0.1389756020 0.1361553270 0 0 0
O 0.3749997860 0.6389756330 0.1361553270 0 0 0
O 0.8749997860 0.6389756330 0.1361553270 0 0 0
O 0.4999998540 0.2639702500 0.0529762710 0 0 0
O 0.0000000000 0.2639702500 0.0529762710 0 0 0
O -0.0000000000 0.7639701870 0.0529763300 0 0 0
O 0.5000000010 0.7639701870 0.0529763300 0 0 0
O 0.2500000240 0.2639702500 0.0529762750 0 0 0
O 0.7499999600 0.2639702500 0.0529762750 0 0 0
O 0.2499998310 0.7639701870 0.0529763300 0 0 0
O 0.7499998520 0.7639701870 0.0529763300 0 0 0
O 0.4999997430 0.0170700812 0.2222823321 1 1 1
O 0.9999996727 0.0170701139 0.2222822291 1 1 1
O 0.4999996951 0.5170702394 0.2222817403 1 1 1
O 0.9999999113 0.5170701551 0.2222817602 1 1 1
O 0.2499997322 0.0170698568 0.2222821038 1 1 1
O 0.7499994489 0.0170698662 0.2222819716 1 1 1
O 0.2499997024 0.5170702927 0.2222818290 1 1 1
O 0.7499995280 0.5170702997 0.2222817841 1 1 1
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS angstrom
11.2311544418 0.0000000000 0.0000000000
-0.0000166389 11.3596143722 0.0000000000
-0.0000031958 0.0000000000 24.0000000000
HUBBARD ortho-atomic
U Co-3d 3.3
The following is environ.in files:
&ENVIRON
verbose = 2
environ_thr = 1.0
environ_type = 'input'
env_static_permittivity = 78.3
env_surface_tension = 0.0
env_pressure =0.0
system_dim = 2
system_axis = 3
env_electrolyte_ntyp = 0
/
&BOUNDARY
solvent_mode = 'electronic'
rhomax= 0.01025
rhomin = 0.0013
solvent_radius = 2.0
/
&ELECTROSTATIC
pbc_correction = 'none'
pbc_dim = 2
pbc_axis = 3
tol = 5.D-13
inner_tol = 5.D-18
Your assistance in resolving this issue would be greatly appreciated.
Thank you very much for your help!
Best regards,
Andy
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