<div dir="ltr"><div><div><div><div><div><div><div><div><div><div>Dear all,<br><br></div>I tried to compare the results of the ESM example <span class="gmail-final-path">Al001_bc2_efield.out (Al slab within a capacitor) with those you get when using tefield.<br></span></div><span class="gmail-final-path">I can reproduce the reference values reported in the ESM example, getting a total energy of -49.2553 Ry.<br></span></div><span class="gmail-final-path">Then, I setup a simulation using tefield ad dipfield (and no ESM of course) with the same amount of vacuum around the Al slab as in the ESM output and eamp set to half esm_efield (accounting for Ha/a.u instead of Ry/a.u.).<br></span></div><span class="gmail-final-path">I get a final total energy of -49.5166, which is rather far from the ESM case. I attach here my two input files.<br></span></div><span class="gmail-final-path">What am I missing?<br></span></div><span class="gmail-final-path">Thank you very much for your cooperation.<br></span></div><span class="gmail-final-path">Best,<br><br></span></div><span class="gmail-final-path">Michele<br><br><br></span></div><span class="gmail-final-path">***** ESM INPUT FILE *****<br>&control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='Al_esm_efieldM01',<br> outdir='./Al_esm_efieldM01/',<br> tprnfor = .TRUE.,<br> /<br> &system<br> ibrav = 0,<br> nat= 4, ntyp= 1,<br> ecutwfc = 20.0,<br> nosym=.TRUE.<br> occupations='smearing', <br> smearing='mp', <br> degauss=0.03<br> assume_isolated='esm', <br> esm_bc='bc2', <br> esm_efield= 0.00192148511256006<br> /<br> &electrons<br> mixing_beta = 0.3<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br> Al 26.981538 Al.pbe-n-van.UPF<br>CELL_PARAMETERS bohr<br> 10.82227686 0.00000000 0.00000000<br> 0.00000000 10.82227686 0.00000000<br>0.00000000 0.00000000 22.67672253<br>ATOMIC_POSITIONS bohr<br>Al 0.00000000 0.00000000 0<br>Al 5.41113843 0.00000000 0<br>Al 0.00000000 5.41113843 0<br>Al 5.41113843 5.41113843 0<br>K_POINTS automatic<br>6 6 1 1 1 0<br></span></div><div><br><span class="gmail-final-path"></span></div><div><span class="gmail-final-path"><br></span></div><div><span class="gmail-final-path"><br></span></div><span class="gmail-final-path">**** tefield INPUT FILE ****<br><br>&control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='Al_efieldM01',<br> outdir='./Al_efieldM01/',<br> tprnfor = .true.,<br> tefield = .true.,<br> dipfield = .true.<br> /<br> &system<br> ibrav = 6,<br> celldm(1) = 10.82227686,<br> celldm(3) = 4.19074891972,<br> nat= 4, ntyp= 1,<br> ecutwfc = 20.0,<br> nosym=.true.<br> occupations='smearing', <br> smearing='mp', <br> degauss=0.03<br> edir = 3,<br> emaxpos = 0.9,<br> eopreg = 0.1,<br> eamp = -0.00097234533<br> /<br> &electrons<br> mixing_beta = 0.3<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br> Al 26.981538 Al.pbe-n-van.UPF<br>ATOMIC_POSITIONS bohr<br>Al 0.00000000 0.00000000 22.67672253<br>Al 5.41113843 0.00000000 22.67672253<br>Al 0.00000000 5.41113843 22.67672253<br>Al 5.41113843 5.41113843 22.67672253<br>K_POINTS automatic<br>6 6 1 1 1 0<br><br><br></span><div><div><div><div><div><div><div><div><div><div><div>
<div><br clear="all"><div><div><div class="gmail_signature"><div dir="ltr"><font size="2" face="arial, helvetica, sans-serif">--<br>Michele Re Fiorentin, PhD<br> <br>Istituto Italiano di Tecnologia (IIT)<br>Center for Sustainable Future Technologies @ PoliTO<br>Corso Trento, 21<br>10129 Torino (Italy)<br>Tel.: +39 011/5091904<br>email: <a href="mailto:michele.refiorentin@iit.it" target="_blank">michele.refiorentin@iit.it</a></font></div></div></div>
<div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>