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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear Xu Huang,
<div><br>
</div>
<div>I am one of the main developers of the continuum solvent model you are referring to and I guess I am also the one that provided it to your previous colleague, probably together with some detailed info on how to run it. I would be more than happy to help
you with the set up of your calculations, you can contact me at my institution email address, as your previous colleague did, oliviero.andreussi 'at' epfl.ch </div>
<div><br>
</div>
<div>In general, the input you use seems reasonable, the reason of poor convergence may be numerical or physical. In the first case, my guess is that the tolrhopol keyword that you use is not tight enough, try using 1.d-12 or even smaller.</div>
<div><br>
</div>
<div>The meaning of the keywords and their use to help convergence is explained briefly in the documentation, which in the pre-release of the code is in a Doc/ directory inside Environ/, I guess you also have it, right? In recent versions of the code you can
compile the documentation by typing 'make doc' inside the Environ directory. </div>
<div>Regards,</div>
<div><br>
</div>
<div>Oliviero Andreussi</div>
<div><br>
</div>
<div><br>
<div style="font-family:Times New Roman; color:#000000; font-size:16px">
<hr tabindex="-1">
<div id="divRpF642988" style="direction:ltr"><font face="Tahoma" size="2" color="#000000"><b>From:</b> q-e-developers-bounces@qe-forge.org [q-e-developers-bounces@qe-forge.org] on behalf of Huang, Xu [xu-huang@uiowa.edu]<br>
<b>Sent:</b> Friday, March 06, 2015 6:07 PM<br>
<b>To:</b> q-e-developers@qe-forge.org<br>
<b>Subject:</b> [Q-e-developers] Huge esa when H2O background is added<br>
</font><br>
</div>
<div></div>
<div>
<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">
<p>Dear QE-developers,</p>
<p> </p>
<p>I'm using QE-5.1 to do LiCoO2 surface modeling in aqueous condition. The official implementation of continuum solvent model hasn't been released yet. I got it from a previous colleague who received the implementation from the model developer himself. I added
H2O as background in relaxation pw.x calculation. However, the structure couldn't get convergence and esa (estimated scf accuracy) are huge as following:</p>
<p> </p>
<p>......</p>
<p>estimated scf accuracy < 170.60730387 Ry</p>
<p>estimated scf accuracy < 1.99665060 Ry</p>
<p>estimated scf accuracy < 1.22910197 Ry</p>
<p>estimated scf accuracy < 6.96663706 Ry</p>
<p>estimated scf accuracy < 5.03277607 Ry</p>
<p>estimated scf accuracy < 1.15153871 Ry</p>
<p>estimated scf accuracy < 4.07745354 Ry</p>
<p>estimated scf accuracy < 0.78684128 Ry</p>
<p>estimated scf accuracy < 1067.72222994 Ry</p>
<p>estimated scf accuracy < 1026.29146455 Ry</p>
<p>estimated scf accuracy < 1037.18484566 Ry</p>
<p>estimated scf accuracy < 1056.50019233 Ry</p>
<p>estimated scf accuracy < 1058.57442299 Ry</p>
<p>estimated scf accuracy < 1059.96747709 Ry</p>
<p>estimated scf accuracy < 1125.30480321 Ry</p>
<p>estimated scf accuracy < 1175.02131330 Ry</p>
<p>estimated scf accuracy < 1015.64507162 Ry</p>
<p>estimated scf accuracy < 4362.77094323 Ry</p>
<p>estimated scf accuracy < 2422.16259874 Ry</p>
<p>estimated scf accuracy < 296.33753823 Ry</p>
<p>estimated scf accuracy < 80.46912372 Ry</p>
<p>estimated scf accuracy < 100.42046977 Ry</p>
<p>estimated scf accuracy < 108.34637365 Ry</p>
<p>estimated scf accuracy < 62.34104403 Ry</p>
<p>......</p>
<p> </p>
<p>There is no such problem when I just apply vacuum as background. So I think the structure may not be the source of problem. There might be something wrong with the parameters controlling H2O background. Here I added the script that I'm using for relaxation
pw.x calculation for you to look at. I'm not sure what solvent parameter gone wrong.
</p>
<p> </p>
<p>Thank you very much for your help!</p>
<p> </p>
<p>Regards,</p>
<p>Xu Huang </p>
<p>(And this is my script:</p>
<p> </p>
<p>#############################################</p>
<p>#!/bin/tcsh</p>
<p>#PBS -l nodes=1:ppn=16</p>
<p>#PBS -N licoo2</p>
<p>#PBS -q standard_16</p>
<p>#PBS -l walltime=48:00:00</p>
<p>#PBS -j oe</p>
<p> </p>
<p>cd /import/c/w/uaxhuang1/LiCoO2_Co_0.5_Li_aq_51</p>
<p>source /etc/profile.d/modules.csh</p>
<p>module purge</p>
<p>module load pgi/13.4 openmpi-pgi-13.4/1.4.3</p>
<p>setenv PATH /usr/local/pkg/espresso/espresso-5.1/bin:$PATH</p>
<p>setenv ESPRESSO_PSEUDO /import/u/u1/uaf/uaxhuang1/pwf</p>
<p>setenv ESPRESSO_TMPDIR $PWD/temp</p>
<p>setenv ESPRESSO_ROOT /usr/local/pkg/espresso/espresso-5.1</p>
<p>setenv temp ./temp</p>
<p> </p>
<p>### ELECTROSTATIC EMBEDDING PARAMETERS ###</p>
<p>set verbose="0" </p>
<p>set environ_thr="1.0" </p>
<p>set environ_type="input" </p>
<p>set eps_mode="full" </p>
<p>### PERIODIC BOUNDARY CONDITIONS ###</p>
<p>set assume_isolated="slabz" </p>
<p> </p>
<p>set epsilon="80"</p>
<p> </p>
<p>rm -r $temp/*</p>
<p> </p>
<p>echo " running the relax calculation in aq"</p>
<p>echo " with $assume_isolated periodic boundary correction"</p>
<p> </p>
<p>cat > LiCoO2.relax.in << EOF</p>
<p>&CONTROL</p>
<p>calculation = 'relax',</p>
<p>prefix = 'LiCoO2',</p>
<p>pseudo_dir = '/import/u/u1/uaf/uaxhuang1/pwf/',</p>
<p>outdir = './tmp/',</p>
<p>restart_mode = 'from_scratch',</p>
<p>verbosity = 'high',</p>
<p>/</p>
<p>&SYSTEM</p>
<p>ibrav = 4,</p>
<p>celldm(1) = 10.778758346,</p>
<p>celldm(3) = 6.000000000,</p>
<p>nat = 48,</p>
<p>ntyp = 3,</p>
<p>tot_charge = 0,</p>
<p>ecutwfc = 40,</p>
<p>ecutrho = 320,</p>
<p>occupations = 'smearing',</p>
<p>smearing = 'mv',</p>
<p>degauss = 0.02,</p>
<p>nspin = 1,</p>
<p>assume_isolated = '$assume_isolated',</p>
<p>/</p>
<p>&ELECTRONS</p>
<p>electron_maxstep = 100,</p>
<p>diagonalization = 'cg',</p>
<p>conv_thr = 1.d-6,</p>
<p>mixing_beta = 0.12,</p>
<p>/</p>
<p>&IONS</p>
<p>/</p>
<p>ATOMIC_SPECIES</p>
<p>Li 1.00 Li.pbe-s-rrkjus_psl.0.2.1.UPF</p>
<p>O 1.00 O.pbe-rrkjus.UPF</p>
<p>Co 1.00 Co.pbe-nd-rrkjus.UPF</p>
<p>ATOMIC_POSITIONS {crystal}</p>
<p>Li 0.500042167 -0.000042425 0.297620529</p>
<p>Li 0.000042425 0.499957833 0.297620529</p>
<p>O 0.334395935 0.165599716 0.335312931</p>
<p>O 0.832181938 0.167818078 0.334812285</p>
<p>O 0.332180448 0.667819568 0.334812569</p>
<p>O 0.834400300 0.665604081 0.335312931</p>
<p>Co 0.167464285 0.332535738 0.364086635</p>
<p>Co 0.665907921 0.334092095 0.364185341</p>
<p>Co 0.165908082 0.834091934 0.364185249</p>
<p>Co 0.667464278 0.832535731 0.364086635</p>
<p>O -0.000188488 0.000188488 0.393686106</p>
<p>O 0.500193879 -0.000198269 0.393757442</p>
<p>O 0.000198269 0.499806121 0.393757442</p>
<p>O 0.499810179 0.500189821 0.393686404</p>
<p>Li 0.333343150 0.166656724 0.432225225</p>
<p>Li 0.833324158 0.166675858 0.432221252</p>
<p>Li 0.333324107 0.666675909 0.432221246</p>
<p>Li 0.833343292 0.666656866 0.432225225</p>
<p>O 0.166669492 0.333330748 0.470795212</p>
<p>O 0.666664094 0.333335922 0.470795937</p>
<p>O 0.166664167 0.833335849 0.470795886</p>
<p>O 0.666669268 0.833330524 0.470795212</p>
<p>Co -0.000003501 0.000003501 0.499997899</p>
<p>Co 0.500002855 -0.000003354 0.499997642</p>
<p>Co 0.000003354 0.499997145 0.499997642</p>
<p>Co 0.499996334 0.500003666 0.499997957</p>
<p>O 0.333336976 0.166663244 0.529212723</p>
<p>O 0.833329769 0.166670247 0.529213198</p>
<p>O 0.333329846 0.666670170 0.529213182</p>
<p>O 0.833336772 0.666663040 0.529212723</p>
<p>Li 0.166675991 0.333324110 0.567777107</p>
<p>Li 0.666656854 0.333343162 0.567773146</p>
<p>Li 0.166656883 0.833343133 0.567773153</p>
<p>Li 0.666675906 0.833324025 0.567777107</p>
<p>O -0.000193620 0.000193620 0.606243508</p>
<p>O 0.500186548 -0.000187666 0.606314390</p>
<p>O 0.000187666 0.499813452 0.606314390</p>
<p>O 0.499805972 0.500194028 0.606243587</p>
<p>Co 0.334091926 0.165908118 0.635813965</p>
<p>Co 0.832535917 0.167464099 0.635914203</p>
<p>Co 0.332535903 0.667464113 0.635914199</p>
<p>Co 0.834091898 0.665908090 0.635813965</p>
<p>O 0.167820108 0.332181049 0.665187526</p>
<p>O 0.665601004 0.334399012 0.664686011</p>
<p>O 0.165601367 0.834398649 0.664685917</p>
<p>O 0.667818967 0.832179908 0.665187526</p>
<p>Li -0.000042383 0.000042383 0.702379471</p>
<p>Li 0.499957596 0.500042404 0.702379467</p>
<p>K_POINTS {automatic}</p>
<p>4 4 1 1 1 1</p>
<p>EOF</p>
<p> </p>
<p>cat > environ.in << EOF</p>
<p>&ENVIRON</p>
<p>verbose = $verbose</p>
<p>environ_thr = $environ_thr</p>
<p>environ_type = '$environ_type',</p>
<p>eps_mode = '$eps_mode',</p>
<p>tolrhopol = 1.D-10</p>
<p>mixrhopol = 0.5</p>
<p>env_static_permittivity = $epsilon</p>
<p>env_surface_tension = 0.D0</p>
<p>env_pressure = 0.D0</p>
<p>/</p>
<p> </p>
<p>EOF</p>
<p>mpirun -np 16 -x ESPRESSO_TMPDIR -x ESPRESSO_ROOT pw.x -environ environ.in < LiCoO2.relax.in > LiCoO2.relax.out</p>
<p> </p>
<p>)</p>
<p> </p>
<p> </p>
<p> </p>
<p> </p>
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