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<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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