<div>Hi, all</div><div>I encountered strange outcome when studying CO/Fe(100). I am puzzled by the output that applying ESM with field makes no difference. The inputs are shown below. Any idea about the exactly same results?</div><div><br></div><div>Best </div><div><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal University</div><div><br></div><div> &CONTROL<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = 'HbHb' ,<br> disk_io = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 16.270548418,<br> celldm(3) = 2.32,<br> nat = 40,<br> ntyp = 3,<br> ecutwfc = 31 ,<br> ecutrho = 180 ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 2 ,<br> starting_magnetization(1) = -0.1,<br> starting_magnetization(2) = -0.1,<br> starting_magnetization(3) = 2.9,<br> vdw_corr = 'DFT-D' ,<br><font color="#0000ff">assume_isolated='esm', <br>esm_bc='bc3', <br>esm_efield=0.05,<br>tot_charge=0,</font><br> /<br> &ELECTRONS<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> /<br> &CELL<br> /<br>ATOMIC_SPECIES<br> O 15.99900 O.pbe-van_ak.UPF <br> C 12.00100 C.pbe-van_ak.UPF <br> Fe 55.85000 Fe.pbe-sp-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br> O 0.435731209 4.297150741 5.783215393 <br> C 1.415476256 4.314337736 4.904481400 <br> O 5.292306396 4.294109259 5.781265918 <br> C 4.314225855 4.315135770 4.900706625 <br> Fe -0.012341341 -0.003516635 4.245275756 <br> Fe 2.873016621 0.003004695 4.246380891 <br> Fe 5.751848757 0.000778604 4.247489885 <br> Fe 0.003468865 2.820757930 4.308668270 <br> Fe 2.866091124 3.025057374 4.381326638 <br> Fe 5.731480296 2.820669710 4.309918051 <br> Fe 0.007703798 5.793338342 4.309087621 <br> Fe 2.866858579 5.591947235 4.389349130 <br> Fe 5.726390019 5.792796829 4.309560875 <br> Fe 1.435000000 1.435000000 2.870000000 0 0 0 <br> Fe 4.305000000 1.435000000 2.870000000 0 0 0 <br> Fe 7.175000000 1.435000000 2.870000000 0 0 0 <br> Fe 1.435000000 4.305000000 2.870000000 0 0 0 <br> Fe 4.305000000 4.305000000 2.870000000 0 0 0 <br> Fe 7.175000000 4.305000000 2.870000000 0 0 0 <br> Fe 1.435000000 7.175000000 2.870000000 0 0 0 <br> Fe 4.305000000 7.175000000 2.870000000 0 0 0 <br> Fe 7.175000000 7.175000000 2.870000000 0 0 0 <br> Fe 0.000000000 0.000000000 1.435000000 0 0 0 <br> Fe 2.870000000 0.000000000 1.435000000 0 0 0 <br> Fe 5.740000000 0.000000000 1.435000000 0 0 0 <br> Fe 0.000000000 2.870000000 1.435000000 0 0 0 <br> Fe 2.870000000 2.870000000 1.435000000 0 0 0 <br> Fe 5.740000000 2.870000000 1.435000000 0 0 0 <br> Fe 0.000000000 5.740000000 1.435000000 0 0 0 <br> Fe 2.870000000 5.740000000 1.435000000 0 0 0 <br> Fe 5.740000000 5.740000000 1.435000000 0 0 0 <br> Fe 1.435000000 1.435000000 0.000000000 0 0 0 <br> Fe 4.305000000 1.435000000 0.000000000 0 0 0 <br> Fe 7.175000000 1.435000000 0.000000000 0 0 0 <br> Fe 1.435000000 4.305000000 0.000000000 0 0 0 <br> Fe 4.305000000 4.305000000 0.000000000 0 0 0 <br> Fe 7.175000000 4.305000000 0.000000000 0 0 0 <br> Fe 1.435000000 7.175000000 0.000000000 0 0 0 <br> Fe 4.305000000 7.175000000 0.000000000 0 0 0 <br> Fe 7.175000000 7.175000000 0.000000000 0 0 0 <br>K_POINTS automatic <br> 3 3 1 0 0 0 </div><div><br></div><div><br></div><div> &CONTROL<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = 'HbHb' ,<br> disk_io = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 16.270548418,<br> celldm(3) = 2.32,<br> nat = 40,<br> ntyp = 3,<br> ecutwfc = 31 ,<br> ecutrho = 180 ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 2 ,<br> starting_magnetization(1) = -0.1,<br> starting_magnetization(2) = -0.1,<br> starting_magnetization(3) = 2.9,<br> vdw_corr = 'DFT-D' ,<br> /<br> &ELECTRONS<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> /<br> &CELL<br> /<br>ATOMIC_SPECIES<br> O 15.99900 O.pbe-van_ak.UPF <br> C 12.00100 C.pbe-van_ak.UPF <br> Fe 55.85000 Fe.pbe-sp-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br> O 0.435731209 4.297150741 5.783215393 <br> C 1.415476256 4.314337736 4.904481400 <br> O 5.292306396 4.294109259 5.781265918 <br> C 4.314225855 4.315135770 4.900706625 <br> Fe -0.012341341 -0.003516635 4.245275756 <br> Fe 2.873016621 0.003004695 4.246380891 <br> Fe 5.751848757 0.000778604 4.247489885 <br> Fe 0.003468865 2.820757930 4.308668270 <br> Fe 2.866091124 3.025057374 4.381326638 <br> Fe 5.731480296 2.820669710 4.309918051 <br> Fe 0.007703798 5.793338342 4.309087621 <br> Fe 2.866858579 5.591947235 4.389349130 <br> Fe 5.726390019 5.792796829 4.309560875 <br> Fe 1.435000000 1.435000000 2.870000000 0 0 0 <br> Fe 4.305000000 1.435000000 2.870000000 0 0 0 <br> Fe 7.175000000 1.435000000 2.870000000 0 0 0 <br> Fe 1.435000000 4.305000000 2.870000000 0 0 0 <br> Fe 4.305000000 4.305000000 2.870000000 0 0 0 <br> Fe 7.175000000 4.305000000 2.870000000 0 0 0 <br> Fe 1.435000000 7.175000000 2.870000000 0 0 0 <br> Fe 4.305000000 7.175000000 2.870000000 0 0 0 <br> Fe 7.175000000 7.175000000 2.870000000 0 0 0 <br> Fe 0.000000000 0.000000000 1.435000000 0 0 0 <br> Fe 2.870000000 0.000000000 1.435000000 0 0 0 <br> Fe 5.740000000 0.000000000 1.435000000 0 0 0 <br> Fe 0.000000000 2.870000000 1.435000000 0 0 0 <br> Fe 2.870000000 2.870000000 1.435000000 0 0 0 <br> Fe 5.740000000 2.870000000 1.435000000 0 0 0 <br> Fe 0.000000000 5.740000000 1.435000000 0 0 0 <br> Fe 2.870000000 5.740000000 1.435000000 0 0 0 <br> Fe 5.740000000 5.740000000 1.435000000 0 0 0 <br> Fe 1.435000000 1.435000000 0.000000000 0 0 0 <br> Fe 4.305000000 1.435000000 0.000000000 0 0 0 <br> Fe 7.175000000 1.435000000 0.000000000 0 0 0 <br> Fe 1.435000000 4.305000000 0.000000000 0 0 0 <br> Fe 4.305000000 4.305000000 0.000000000 0 0 0 <br> Fe 7.175000000 4.305000000 0.000000000 0 0 0 <br> Fe 1.435000000 7.175000000 0.000000000 0 0 0 <br> Fe 4.305000000 7.175000000 0.000000000 0 0 0 <br> Fe 7.175000000 7.175000000 0.000000000 0 0 0 <br>K_POINTS automatic <br> 3 3 1 0 0 0 </div><div><br></div>