[QE-users] [SPAM] lfcpopt does not work correctly
jibiaoli
jibiaoli at foxmail.com
Tue Jan 7 01:56:53 CET 2025
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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