[QE-users] Applying ESM with field makes no difference
jibiaoli
jibiaoli at foxmail.com
Mon Jul 30 14:11:17 CEST 2018
Hi, all
I encountered strange outcome when studying CO/Fe(100). I am puzzled by the output that applying ESM with field makes no difference. The two inputs below give exact the same atomic positions. What's wrong with my calcuations?
Best
Jibiao Li
Yangtze Normal University, China
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'HbHb' ,
disk_io = 'high' ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 16.270548418,
celldm(3) = 2.32,
nat = 40,
ntyp = 3,
ecutwfc = 31 ,
ecutrho = 180 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = -0.1,
starting_magnetization(2) = -0.1,
starting_magnetization(3) = 2.9,
vdw_corr = 'DFT-D' ,
assume_isolated='esm',
esm_bc='bc3',
esm_efield=0.05,
tot_charge=0,
/
&ELECTRONS
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
O 15.99900 O.pbe-van_ak.UPF
C 12.00100 C.pbe-van_ak.UPF
Fe 55.85000 Fe.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.435731209 4.297150741 5.783215393
C 1.415476256 4.314337736 4.904481400
O 5.292306396 4.294109259 5.781265918
C 4.314225855 4.315135770 4.900706625
Fe -0.012341341 -0.003516635 4.245275756
Fe 2.873016621 0.003004695 4.246380891
Fe 5.751848757 0.000778604 4.247489885
Fe 0.003468865 2.820757930 4.308668270
Fe 2.866091124 3.025057374 4.381326638
Fe 5.731480296 2.820669710 4.309918051
Fe 0.007703798 5.793338342 4.309087621
Fe 2.866858579 5.591947235 4.389349130
Fe 5.726390019 5.792796829 4.309560875
Fe 1.435000000 1.435000000 2.870000000 0 0 0
Fe 4.305000000 1.435000000 2.870000000 0 0 0
Fe 7.175000000 1.435000000 2.870000000 0 0 0
Fe 1.435000000 4.305000000 2.870000000 0 0 0
Fe 4.305000000 4.305000000 2.870000000 0 0 0
Fe 7.175000000 4.305000000 2.870000000 0 0 0
Fe 1.435000000 7.175000000 2.870000000 0 0 0
Fe 4.305000000 7.175000000 2.870000000 0 0 0
Fe 7.175000000 7.175000000 2.870000000 0 0 0
Fe 0.000000000 0.000000000 1.435000000 0 0 0
Fe 2.870000000 0.000000000 1.435000000 0 0 0
Fe 5.740000000 0.000000000 1.435000000 0 0 0
Fe 0.000000000 2.870000000 1.435000000 0 0 0
Fe 2.870000000 2.870000000 1.435000000 0 0 0
Fe 5.740000000 2.870000000 1.435000000 0 0 0
Fe 0.000000000 5.740000000 1.435000000 0 0 0
Fe 2.870000000 5.740000000 1.435000000 0 0 0
Fe 5.740000000 5.740000000 1.435000000 0 0 0
Fe 1.435000000 1.435000000 0.000000000 0 0 0
Fe 4.305000000 1.435000000 0.000000000 0 0 0
Fe 7.175000000 1.435000000 0.000000000 0 0 0
Fe 1.435000000 4.305000000 0.000000000 0 0 0
Fe 4.305000000 4.305000000 0.000000000 0 0 0
Fe 7.175000000 4.305000000 0.000000000 0 0 0
Fe 1.435000000 7.175000000 0.000000000 0 0 0
Fe 4.305000000 7.175000000 0.000000000 0 0 0
Fe 7.175000000 7.175000000 0.000000000 0 0 0
K_POINTS automatic
3 3 1 0 0 0
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'HbHb' ,
disk_io = 'high' ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 16.270548418,
celldm(3) = 2.32,
nat = 40,
ntyp = 3,
ecutwfc = 31 ,
ecutrho = 180 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = -0.1,
starting_magnetization(2) = -0.1,
starting_magnetization(3) = 2.9,
vdw_corr = 'DFT-D' ,
/
&ELECTRONS
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
O 15.99900 O.pbe-van_ak.UPF
C 12.00100 C.pbe-van_ak.UPF
Fe 55.85000 Fe.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS angstrom
O 0.435731209 4.297150741 5.783215393
C 1.415476256 4.314337736 4.904481400
O 5.292306396 4.294109259 5.781265918
C 4.314225855 4.315135770 4.900706625
Fe -0.012341341 -0.003516635 4.245275756
Fe 2.873016621 0.003004695 4.246380891
Fe 5.751848757 0.000778604 4.247489885
Fe 0.003468865 2.820757930 4.308668270
Fe 2.866091124 3.025057374 4.381326638
Fe 5.731480296 2.820669710 4.309918051
Fe 0.007703798 5.793338342 4.309087621
Fe 2.866858579 5.591947235 4.389349130
Fe 5.726390019 5.792796829 4.309560875
Fe 1.435000000 1.435000000 2.870000000 0 0 0
Fe 4.305000000 1.435000000 2.870000000 0 0 0
Fe 7.175000000 1.435000000 2.870000000 0 0 0
Fe 1.435000000 4.305000000 2.870000000 0 0 0
Fe 4.305000000 4.305000000 2.870000000 0 0 0
Fe 7.175000000 4.305000000 2.870000000 0 0 0
Fe 1.435000000 7.175000000 2.870000000 0 0 0
Fe 4.305000000 7.175000000 2.870000000 0 0 0
Fe 7.175000000 7.175000000 2.870000000 0 0 0
Fe 0.000000000 0.000000000 1.435000000 0 0 0
Fe 2.870000000 0.000000000 1.435000000 0 0 0
Fe 5.740000000 0.000000000 1.435000000 0 0 0
Fe 0.000000000 2.870000000 1.435000000 0 0 0
Fe 2.870000000 2.870000000 1.435000000 0 0 0
Fe 5.740000000 2.870000000 1.435000000 0 0 0
Fe 0.000000000 5.740000000 1.435000000 0 0 0
Fe 2.870000000 5.740000000 1.435000000 0 0 0
Fe 5.740000000 5.740000000 1.435000000 0 0 0
Fe 1.435000000 1.435000000 0.000000000 0 0 0
Fe 4.305000000 1.435000000 0.000000000 0 0 0
Fe 7.175000000 1.435000000 0.000000000 0 0 0
Fe 1.435000000 4.305000000 0.000000000 0 0 0
Fe 4.305000000 4.305000000 0.000000000 0 0 0
Fe 7.175000000 4.305000000 0.000000000 0 0 0
Fe 1.435000000 7.175000000 0.000000000 0 0 0
Fe 4.305000000 7.175000000 0.000000000 0 0 0
Fe 7.175000000 7.175000000 0.000000000 0 0 0
K_POINTS automatic
3 3 1 0 0 0
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