[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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