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: [email protected]<mailto:[email protected]> -------------------------------------------------------------------------------------------------------- From: users <[email protected]> on behalf of jibiaoli <[email protected]> Reply-To: Quantum Espresso users Forum <[email protected]> Date: Monday, July 30, 2018 21:12 To: users <[email protected]> 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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