[QE-users] [SPAM] lfcpopt does not work correctly
Minoru Otani
otani at ccs.tsukuba.ac.jp
Wed Jan 8 09:10:59 CET 2025
Dear Jibiao Li,
We can reproduce the issue you are facing. We also tried fixing the atomic positions and converging only the Fermi energy, but we encountered the same problem.
The primary cause lies in the atomic positions. The vacuum region on the right side of the structure is not sufficiently large. I included the calculation results with the corrected atomic positions in t1.in. Although the calculation has not been fully converged, the results show convergence in the correct direction.
In t1.in, the entire system is moved so that the center of mass of the atoms in the unit cell is located at z = 0. Please note that when using the ESM method, the z-direction of the unit cell spans -Lz/2 < z < Lz/2. Therefore, the thickness of the left vacuum is determined by z(leftmost atom) - (-Lz/2), and the thickness of the right vacuum is Lz/2 - z (rightmost atom).
Best regards,
Minoru
====FCP convergence====
FCP: Fermi Energy = -0.502192 Ry ( -6.832675 eV)
FCP: Fermi Energy = -0.467608 Ry ( -6.362127 eV)
FCP: Fermi Energy = -0.440554 Ry ( -5.994036 eV)
FCP: Fermi Energy = -0.440392 Ry ( -5.991837 eV)
FCP: Fermi Energy = -0.437752 Ry ( -5.955921 eV)
FCP: Fermi Energy = -0.433060 Ry ( -5.892082 eV)
FCP: Fermi Energy = -0.431740 Ry ( -5.874118 eV)
FCP: Fermi Energy = -0.429679 Ry ( -5.846083 eV)
FCP: Fermi Energy = -0.429506 Ry ( -5.843728 eV)
FCP: Fermi Energy = -0.430560 Ry ( -5.858067 eV)
~~~~skip~~~~
FCP: Fermi Energy = -0.430740 Ry ( -5.860521 eV)
FCP: Fermi Energy = -0.430992 Ry ( -5.863939 eV)
FCP: Fermi Energy = -0.432891 Ry ( -5.889781 eV)
FCP: Fermi Energy = -0.434299 Ry ( -5.908933 eV)
FCP: Fermi Energy = -0.435456 Ry ( -5.924675 eV)
====Force convergence====
Gradient error = 5.6E-01 Ry/Bohr
Gradient error = 6.9E-01 Ry/Bohr
Gradient error = 2.1E-01 Ry/Bohr
Gradient error = 1.6E-01 Ry/Bohr
Gradient error = 8.8E-02 Ry/Bohr
Gradient error = 2.3E-01 Ry/Bohr
Gradient error = 2.7E-02 Ry/Bohr
Gradient error = 2.2E-02 Ry/Bohr
Gradient error = 2.2E-02 Ry/Bohr
Gradient error = 2.8E-02 Ry/Bohr
~~~~skip~~~~
Gradient error = 7.1E-03 Ry/Bohr
Gradient error = 4.9E-03 Ry/Bohr
Gradient error = 5.1E-03 Ry/Bohr
Gradient error = 6.7E-03 Ry/Bohr
Gradient error = 6.2E-03 Ry/Bohr

> On Jan 7, 2025, at 9:56, jibiaoli <jibiaoli at foxmail.com> wrote:
>
> Dear QE users,
>
> I try to optimize a surface structure with lfcpopt, but the Fermi energy does not preserve at the target level. You see, the evolution of the Fermi level below go far away from the target level (-5.9046).
>
> FCP: Fermi Energy = -0.429709 Ry ( -5.846493 eV)
> FCP: Fermi Energy = -0.425676 Ry ( -5.791619 eV)
> FCP: Fermi Energy = -0.419958 Ry ( -5.713816 eV)
> FCP: Fermi Energy = -0.422596 Ry ( -5.749711 eV)
> FCP: Fermi Energy = -0.421890 Ry ( -5.740108 eV)
> FCP: Fermi Energy = -0.434648 Ry ( -5.913691 eV)
> FCP: Fermi Energy = -0.437764 Ry ( -5.956077 eV)
> FCP: Fermi Energy = -0.435204 Ry ( -5.921251 eV)
> FCP: Fermi Energy = -0.428319 Ry ( -5.827576 eV)
> FCP: Fermi Energy = -0.413985 Ry ( -5.632552 eV)
> FCP: Fermi Energy = -0.389863 Ry ( -5.304355 eV)
> FCP: Fermi Energy = -0.353912 Ry ( -4.815216 eV)
> FCP: Fermi Energy = -0.302560 Ry ( -4.116541 eV)
> FCP: Fermi Energy = -0.230446 Ry ( -3.135379 eV)
>
> Please tell me how should I resolve this issue. Thank you very much!
>
> Sincerely
>
> Jibiao Li
>
> Sichuan University of Arts and Science
>
>
> &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
> prefix = 'p3' ,
> nstep = 399 ,
> tprnfor = .TRUE.,
> lfcp = .TRUE.,
>
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 14.3006971,
> celldm(3) = 4.1,
> nat = 69,
> ntyp = 4,
> ecutwfc = 49 ,
> ecutrho = 411 ,
> nbnd = 528,
> occupations = 'smearing' ,
> degauss = 0.12D0 ,
> smearing = 'methfessel-paxton' ,
> vdw_corr = 'DFT-D3',
> assume_isolated ='esm',
> esm_bc='bc3',
> /
> &ELECTRONS
> electron_maxstep = 299,
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> /
> &FCP
> fcp_mu = -5.9046,
> fcp_dynamics = 'bfgs',
> fcp_conv_thr = 1.d-2,
> freeze_all_atoms = .FALSE.,
> /
> ATOMIC_SPECIES
> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF
> O 15.9990 O.pbe-n-kjpaw_psl.1.0.0.UPF
> C 12.0100 C.pbe-n-kjpaw_psl.1.0.0.UPF
> Cu 63.5460 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
> H 4.5863423310 2.6042667699 13.5121089334
> O 3.9863423310 2.1042667699 13.5121089334
> H 3.0063423310 2.1042667699 13.5121089334
> H 3.9863423310 2.1042667699 12.1121089334
> O 3.9863423310 2.1042667699 11.1421089334
> H 3.0163423310 2.1042667699 11.1421089334
> H -0.6163074764 -1.3008448393 11.0961879044
> O -1.1627608680 -0.5752166380 11.4748764943
> H -0.8996479472 0.2767625114 11.0334379024
> H 0.8459721715 5.7908387093 11.3513671505
> O -0.1258159082 5.7310015421 11.5373539011
> H -0.5483475050 5.5461093619 10.6731898899
> H 0.0798009637 5.0916869462 14.4527129834
> O -0.3223990007 4.4304892012 13.8635021004
> H -0.3156729804 4.8649339851 12.9568937903
> H 0.5419466873 3.0886138228 13.8473470124
> O 1.1770584694 2.2895585572 13.7507326909
> H 1.1632297942 2.0916327843 12.7595768062
> H -0.0398772345 -0.1069850986 14.4210966921
> O -0.7244953612 -0.7387461997 14.1367685836
> H -0.8689581009 -0.5559922485 13.1644594236
> O -0.5771342410 1.8692988746 10.3611394044
> C 0.6958812455 2.0638938623 10.1922157532
> O 1.5163423310 2.1042667699 11.1421089334
> Cu 0.0219761683 -0.0325997720 8.2123628449
> Cu -2.5124390392 4.3738847631 8.2541556861
> Cu 5.0364525066 -0.0189060983 8.2365639444
> Cu 2.5365565031 4.3794103498 8.2353385666
> Cu -1.2934833645 2.1687282804 8.3505036113
> Cu 3.7931227711 2.1762654123 8.2209819338
> Cu 1.2928620230 2.1951758768 8.3195302024
> Cu 2.5338183249 -0.0084044786 8.2515158426
> Cu 0.0093862519 4.3810576015 8.2427124129
> Cu -0.0009323660 2.9001026992 6.2017666748
> Cu 5.0675606971 2.9027633419 6.2025366149
> Cu 1.2679190957 0.7400095119 6.1771016833
> Cu -1.2535874297 5.0914069648 6.1759459698
> Cu 6.3148418472 0.7375743000 6.1927574161
> Cu 3.7895685800 5.0938424949 6.1647901298
> Cu 3.7840063901 0.7274402581 6.1697347378
> Cu 1.2654721039 5.0896927385 6.1659218246
> Cu 2.5156389851 2.9070144528 6.1759815852
> Cu 2.5225000000 1.4564000000 4.1191000000 0 0 0
> Cu -0.0000370000 5.8255000000 4.1191000000 0 0 0
> Cu 1.2612000000 3.6410000000 4.1191000000 0 0 0
> Cu -1.2613000000 3.6410000000 4.1191000000 0 0 0
> Cu 3.7838000000 3.6410000000 4.1191000000 0 0 0
> Cu -0.0000000000 1.4564000000 4.1191000000 0 0 0
> Cu -2.5225000000 5.8255000000 4.1191000000 0 0 0
> Cu 5.0451000000 1.4564000000 4.1191000000 0 0 0
> Cu 2.5225000000 5.8255000000 4.1191000000 0 0 0
> Cu 0.0000000000 0.0000000000 2.0596000000 0 0 0
> Cu -2.5225000000 4.3692000000 2.0596000000 0 0 0
> Cu 5.0451000000 0.0000000000 2.0596000000 0 0 0
> Cu 2.5225000000 4.3692000000 2.0596000000 0 0 0
> Cu -1.2613000000 2.1846000000 2.0596000000 0 0 0
> Cu 3.7838000000 2.1846000000 2.0596000000 0 0 0
> Cu 1.2613000000 2.1846000000 2.0596000000 0 0 0
> Cu 2.5225000000 0.0000000000 2.0596000000 0 0 0
> Cu -0.0000370000 4.3692000000 2.0596000000 0 0 0
> Cu 0.0000000000 2.9127000000 0.0000000000 0 0 0
> Cu 5.0451000000 2.9127000000 0.0000000000 0 0 0
> Cu 1.2613000000 0.7281900000 0.0000000000 0 0 0
> Cu -1.2613000000 5.0974000000 0.0000000000 0 0 0
> Cu 6.3063000000 0.7281900000 0.0000000000 0 0 0
> Cu 3.7838000000 5.0974000000 0.0000000000 0 0 0
> Cu 3.7838000000 0.7281900000 0.0000000000 0 0 0
> Cu 1.2613000000 5.0974000000 0.0000000000 0 0 0
> Cu 2.5226000000 2.9127000000 0.0000000000 0 0 0
> K_POINTS automatic
> 4 4 1 0 0 0
>
>
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