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<p class="MsoNormal">Dear Jibiao,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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”. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The keyword “esm_efield” does not work with bc3. It works only with bc2. I will put a checking sequence for those combinations.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">FYI:<o:p></o:p></p>
<p class="MsoNormal">In ESM_example directory, you can find some in/output files for bc2 and bc3 calculations.<o:p></o:p></p>
<p class="MsoNormal">Al001_bc3_m002, Al001_bc3_p002: Bias potential applied by adding/subtracting charge with tot_charge!=0 value.<o:p></o:p></p>
<p class="MsoNormal">Al001_bc3_vm05, Al001_bc3_vp05: Bias potential applied by changing the fermi energy with FCP.<o:p></o:p></p>
<p class="MsoNormal">The magnitude of the applied electric field can be estimated by plotting XXX.esm1 data. (slop of the electric field in vacuum region)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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.”<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I recommend you to plot all XXX.esm1 files to get intuitive image of those models.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regard,<o:p></o:p></p>
<p class="MsoNormal">Minoru<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">--------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">Minoru Otani<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">National Institute of Advanced Industrial Science and Technology,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">Research Centre for Computational Design of Advanced Functional Materials<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">E-mail: <a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:-webkit-standard;color:black">--------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of jibiaoli <jibiaoli@foxmail.com><br>
<b>Reply-To: </b>Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Monday, July 30, 2018 21:12<br>
<b>To: </b>users <users@lists.quantum-espresso.org><br>
<b>Subject: </b>[QE-users] Applying ESM with field makes no difference<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi, all<o:p></o:p></p>
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<p class="MsoNormal">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?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Jibiao Li<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Yangtze Normal University, China<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> &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>
<span style="color:blue">assume_isolated='esm', <br>
esm_bc='bc3', <br>
esm_efield=0.05,<br>
tot_charge=0,</span><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 <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> &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 <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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