[QE-users] Applying ESM with field makes no difference

大谷実 minoru.otani at aist.go.jp
Tue Jul 31 01:37:52 CEST 2018


Dear Jibiao,

If you want apply electric field (or apply bias potential) to CO molecule on Fe(100) surface, bc3 is the right ESM boundary condition. But you can not use “esm_efield” in this boundary condition. Instead of “esm_efield” you can control the electric field (bias potential) by changing the “tot_charge”.

The keyword “esm_efield” does not work with bc3. It works only with bc2. I will put a checking sequence for those combinations.

FYI:
In ESM_example directory, you can find some in/output files for bc2 and bc3 calculations.
Al001_bc3_m002, Al001_bc3_p002: Bias potential applied by adding/subtracting charge with tot_charge!=0 value.
Al001_bc3_vm05, Al001_bc3_vp05: Bias potential applied by changing the fermi energy with FCP.
The magnitude of the applied electric field can be estimated by plotting XXX.esm1 data. (slop of the electric field in vacuum region)

Al001_bc2_efield: Electric field applied by parallel capacitor whose electrode are composed of ESM. In this case you can change the electric field by “esm_efield.”

I recommend you to plot all XXX.esm1 files to get intuitive image of those models.

Best regard,
Minoru

--------------------------------------------------------------------------------------------------------
Minoru Otani
National Institute of Advanced Industrial Science and Technology,
Research Centre for Computational Design of Advanced Functional Materials
E-mail: minoru.otani at aist.go.jp<mailto:minoru.otani at aist.go.jp>
--------------------------------------------------------------------------------------------------------

From: users <users-bounces at lists.quantum-espresso.org> on behalf of jibiaoli <jibiaoli at foxmail.com>
Reply-To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Date: Monday, July 30, 2018 21:12
To: users <users at lists.quantum-espresso.org>
Subject: [QE-users] Applying ESM with field makes no difference

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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