[QE-users] [SPAM] Re: lfcpopt does not work correctly
jibiaoli
jibiaoli at foxmail.com
Sat Jan 18 02:08:45 CET 2025
Dear Prof. Minoru Otani,
If extra more electrons are put into the system, the total charge would be negative. The more extra electrons, the more negative the total charge. The higher the Fermi energy, the more negative the potential, and the more negative the total charge. But why I got positive total charge during the calculations? Is something wrong?
FCP: Total Charge = 0.043592 -> 0.042272
FCP: Total Charge = 0.042272 -> 0.041376
FCP: Total Charge = 0.041376 -> 0.043097
FCP: Total Charge = 0.043097 -> 0.044427
FCP: Total Charge = 0.044427 -> 0.046992
FCP: Total Charge = 0.046992 -> 0.048054
FCP: Total Charge = 0.048054 -> 0.047569
FCP: Total Charge = 0.047569 -> 0.047043
FCP: Total Charge = 0.047043 -> 0.046361
FCP: Total Charge = 0.046361 -> 0.044221
FCP: Total Charge = 0.044221 -> 0.043050
FCP: Total Charge = 0.043050 -> 0.043346
FCP: Total Charge = 0.043346 -> 0.044100
FCP: Total Charge = 0.044100 -> 0.045392
FCP: Total Charge = 0.045392 -> 0.046470
FCP: Total Charge = 0.046470 -> 0.046964
FCP: Total Charge = 0.046964 -> 0.047101
FCP: Total Charge = 0.047101 -> 0.046502
FCP: Total Charge = 0.046502 -> 0.045908
FCP: Total Charge = 0.045908 -> 0.045542
FCP: Total Charge = 0.045542 -> 0.045557
FCP: Total Charge = 0.045557 -> 0.045626
FCP: Total Charge = 0.045626 -> 0.045724
FCP: Total Charge = 0.045724 -> 0.045944
FCP: Total Charge = 0.045944 -> 0.045971
FCP: Total Charge = 0.045971 -> 0.045846
FCP: Total Charge = 0.045846 -> 0.045911
FCP: Total Charge = 0.045911 -> 0.046138
FCP: Total Charge = 0.046138 -> 0.046689
FCP: Total Charge = 0.046689 -> 0.046928
FCP: Total Charge = 0.046928 -> 0.047369
FCP: Total Charge = 0.047369 -> 0.047287
FCP: Total Charge = 0.047287 -> 0.047782
FCP: Total Charge = 0.047782 -> 0.047284
FCP: Total Charge = 0.047284 -> 0.046948
FCP: Total Charge = 0.046948 -> 0.046532
FCP: Total Charge = 0.046532 -> 0.046565
FCP: Total Charge = 0.046565 -> 0.046770
FCP: Total Charge = 0.046770 -> 0.047086
FCP: Total Charge = 0.047086 -> 0.047385
FCP: Total Charge = 0.047385 -> 0.047620
FCP: Total Charge = 0.047620 -> 0.047678
FCP: Total Charge = 0.047678 -> 0.047678
FCP: Total Charge = 0.047678 -> 0.047582
FCP: Total Charge = 0.047582 -> 0.047373
FCP: Total Charge = 0.047373 -> 0.047260
FCP: Total Charge = 0.047260 -> 0.047261
FCP: Total Charge = 0.047261 -> 0.047419
FCP: Total Charge = 0.047419 -> 0.047707
FCP: Total Charge = 0.047707 -> 0.047819
FCP: Total Charge = 0.047819 -> 0.047700
FCP: Total Charge = 0.047700 -> 0.047504
FCP: Total Charge = 0.047504 -> 0.047148
FCP: Total Charge = 0.047148 -> 0.046854
FCP: Total Charge = 0.046854 -> 0.046644
FCP: Total Charge = 0.046644 -> 0.046770
Jibiao Li
Sichuan University of Arts and Science
&CONTROL
calculation = 'relax' ,
restart_mode = 'restart' ,
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 = 448,
occupations = 'smearing' ,
degauss = 0.15D0 ,
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 = -6.330438,
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 6.756054467
O 3.9863423310 2.1042667699 6.756054467
H 3.0063423310 2.1042667699 6.756054467
H 3.9863423310 2.1042667699 5.356054467
O 3.9863423310 2.1042667699 4.386054467
H 3.0163423310 2.1042667699 4.386054467
H -0.6163074764 -1.3008448393 4.340133438
O -1.1627608680 -0.5752166380 4.718822028
H -0.8996479472 0.2767625114 4.277383436
H 0.8459721715 5.7908387093 4.595312684
O -0.1258159082 5.7310015421 4.781299434
H -0.5483475050 5.5461093619 3.917135423
H 0.0798009637 5.0916869462 7.696658517
O -0.3223990007 4.4304892012 7.107447634
H -0.3156729804 4.8649339851 6.200839324
H 0.5419466873 3.0886138228 7.091292546
O 1.1770584694 2.2895585572 6.994678224
H 1.1632297942 2.0916327843 6.00352234
H -0.0398772345 -0.1069850986 7.665042225
O -0.7244953612 -0.7387461997 7.380714117
H -0.8689581009 -0.5559922485 6.408404957
O -0.5771342410 1.8692988746 3.605084938
C 0.6958812455 2.0638938623 3.436161287
O 1.5163423310 2.1042667699 4.386054467
Cu 0.0219761683 -0.0325997720 1.456308378
Cu -2.5124390392 4.3738847631 1.498101219
Cu 5.0364525066 -0.0189060983 1.480509478
Cu 2.5365565031 4.3794103498 1.4792841
Cu -1.2934833645 2.1687282804 1.594449145
Cu 3.7931227711 2.1762654123 1.464927467
Cu 1.2928620230 2.1951758768 1.563475736
Cu 2.5338183249 -0.0084044786 1.495461376
Cu 0.0093862519 4.3810576015 1.486657946
Cu -0.0009323660 2.9001026992 -0.554287792
Cu 5.0675606971 2.9027633419 -0.553517852
Cu 1.2679190957 0.7400095119 -0.578952783
Cu -1.2535874297 5.0914069648 -0.580108497
Cu 6.3148418472 0.7375743000 -0.563297051
Cu 3.7895685800 5.0938424949 -0.591264337
Cu 3.7840063901 0.7274402581 -0.586319729
Cu 1.2654721039 5.0896927385 -0.590132642
Cu 2.5156389851 2.9070144528 -0.580072882
Cu 2.5225000000 1.4564000000 -2.636954467 0 0 0
Cu -0.0000370000 5.8255000000 -2.636954467 0 0 0
Cu 1.2612000000 3.6410000000 -2.636954467 0 0 0
Cu -1.2613000000 3.6410000000 -2.636954467 0 0 0
Cu 3.7838000000 3.6410000000 -2.636954467 0 0 0
Cu -0.0000000000 1.4564000000 -2.636954467 0 0 0
Cu -2.5225000000 5.8255000000 -2.636954467 0 0 0
Cu 5.0451000000 1.4564000000 -2.636954467 0 0 0
Cu 2.5225000000 5.8255000000 -2.636954467 0 0 0
Cu 0.0000000000 0.0000000000 -4.696454467 0 0 0
Cu -2.5225000000 4.3692000000 -4.696454467 0 0 0
Cu 5.0451000000 0.0000000000 -4.696454467 0 0 0
Cu 2.5225000000 4.3692000000 -4.696454467 0 0 0
Cu -1.2613000000 2.1846000000 -4.696454467 0 0 0
Cu 3.7838000000 2.1846000000 -4.696454467 0 0 0
Cu 1.2613000000 2.1846000000 -4.696454467 0 0 0
Cu 2.5225000000 0.0000000000 -4.696454467 0 0 0
Cu -0.0000370000 4.3692000000 -4.696454467 0 0 0
Cu 0.0000000000 2.9127000000 -6.756054467 0 0 0
Cu 5.0451000000 2.9127000000 -6.756054467 0 0 0
Cu 1.2613000000 0.7281900000 -6.756054467 0 0 0
Cu -1.2613000000 5.0974000000 -6.756054467 0 0 0
Cu 6.3063000000 0.7281900000 -6.756054467 0 0 0
Cu 3.7838000000 5.0974000000 -6.756054467 0 0 0
Cu 3.7838000000 0.7281900000 -6.756054467 0 0 0
Cu 1.2613000000 5.0974000000 -6.756054467 0 0 0
Cu 2.5226000000 2.9127000000 -6.756054467 0 0 0
K_POINTS automatic
4 4 1 0 0 0
jibiaoli
jibiaoli at foxmail.com
------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <otani at ccs.tsukuba.ac.jp>;
Date: Wed, Jan 8, 2025 04:10 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] [SPAM] lfcpopt does not work correctly
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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