<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="background-color:rgb(255,255,255)">
<p style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span style="color:rgb(33,33,33); font-size:15px">Dear all,</span><br>
</p>
<p style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">
<span style="color:rgb(33,33,33); font-size:15px"><br>
</span></p>
<p><font color="#212121" face="Calibri, Arial, Helvetica, sans-serif"><span style="font-size:15px">I am trying to study the dihydrogen phosphate adsorption on LiCoO2 in water environment, but</span><span style="font-size:15px"> having difficulty getting the
SCF converged.</span></font></p>
<p><font color="#212121" face="Calibri, Arial, Helvetica, sans-serif"><span style="font-size:15px"><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">As suggested, </span>I have changed ecutrho, mixing_beta,
mixing_mode, degauss, and increase <span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">mixing_ndim & </span>nbnd, but still not working. </span></font></p>
<p><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;"><br>
</span></p>
<p><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">Could anyone p</span><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">lease </span><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">help</span><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;"> ~</span><br>
</p>
<p><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">Below are my Environ.in and input file. S</span><span style="color: rgb(33, 33, 33); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 15px;">hown
in the very bottom are p</span><font color="#212121" face="Calibri, Arial, Helvetica, sans-serif" style="font-size: 12pt;"><span style="font-size: 15px;">art of the "estimated scf accuracy" after 100 iterations. </span></font><br>
</p>
<p><span style="font-size:15px; color:rgb(33,33,33); font-family:Calibri,Arial,Helvetica,sans-serif"><br>
</span></p>
<p><span style="font-size:15px; color:rgb(33,33,33); font-family:Calibri,Arial,Helvetica,sans-serif">Thanks a lot,</span></p>
<p><span style="font-size:15px; color:rgb(33,33,33); font-family:Calibri,Arial,Helvetica,sans-serif">Chi-Ta Yang</span></p>
<p><span style="font-size:15px; color:rgb(33,33,33); font-family:Calibri,Arial,Helvetica,sans-serif">University of Iowa</span></p>
<p><font color="#212121" face="Calibri, Arial, Helvetica, sans-serif"><span style="font-size:15px"></span></font></p>
<font color="#212121" face="Calibri, Arial, Helvetica, sans-serif">
<div><br>
</div>
</font>
<p></p>
<p>...............................</p>
<p><br>
</p>
<p><font color="#212121" face="Calibri, Arial, Helvetica, sans-serif"><span style="font-size:15px"></span></font></p>
<font color="#212121" face="Calibri, Arial, Helvetica, sans-serif">
<div>&Environ</div>
<div> !</div>
<div> environ_type = 'input'</div>
<div> environ_thr=1.d0</div>
<div> eps_mode='full'</div>
<div> tolrhopol = 5.D-13</div>
<div> mixrhopol = 0.6</div>
<div> env_static_permittivity = 80</div>
<div> env_surface_tension = 0.D0</div>
<div> env_pressure = 0.D0</div>
<div> !</div>
<div>/</div>
<div>..............................</div>
<div><br>
</div>
<div>&CONTROL</div>
<div> calculation = 'relax',</div>
<div> prefix = 'LiCoO2_b',</div>
<div> pseudo_dir = '/import/u/u1/uaf/uacyang1/PP',</div>
<div> outdir = './temp/',</div>
<div> !restart_mode = 'restart',</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 4,</div>
<div> celldm(1) = 10.772935768,</div>
<div> celldm(3) = 6.000000000,</div>
<div> nat = 62,</div>
<div> ntyp = 5,</div>
<div> tot_charge = -2,</div>
<div> ecutwfc = 40,</div>
<div> ecutrho = 480,</div>
<div> occupations = 'smearing',</div>
<div> smearing = 'mv',</div>
<div> degauss = 0.03,</div>
<div> nspin = 1,</div>
<div> assume_isolated= 'slabz'</div>
<div> nbnd=260</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 100,</div>
<div> diagonalization = 'cg',</div>
<div> conv_thr = 1.d-6,</div>
<div> mixing_mode='local-TF'</div>
<div> mixing_beta = 0.1,</div>
<div> mixing_ndim=12</div>
<div>/</div>
<div>&IONS</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> Co 1.00 Co.pbe-nd-rrkjus.UPF</div>
<div> O 1.00 O.pbe-rrkjus.UPF</div>
<div> H 1.00 H.pbe-van_ak.UPF</div>
<div> Li 1.00 Li.pbe-n-van.UPF</div>
<div> P 1.00 P.pbe-van_ak.UPF</div>
<div>ATOMIC_POSITIONS {angstrom}</div>
<div>
<div>
<div>O -2.013052208 4.394730956 -3.412139570</div>
<div>H -1.646168388 3.492905156 -3.334420757</div>
<div>O -0.982358582 0.725048315 -2.409935868</div>
<div>P 0.309275214 -0.126797993 -1.915310106</div>
<div>H -1.586454203 0.963612389 -1.673875637</div>
<div>O 1.320874748 0.767303347 -1.243788535</div>
<div>O 2.765283447 3.534337670 -1.207680525</div>
<div>H 1.405657379 0.835355246 0.238139354</div>
<div>H 2.829005124 3.380580613 0.239042736</div>
<div>O 1.423999636 0.858872404 1.284300305</div>
<div>O 4.261014423 0.865623952 1.327107419</div>
<div>O -0.014290678 3.333755297 1.349240393</div>
<div>O 2.846080466 3.327705005 1.289626533</div>
<div>Co -0.026553881 1.694252973 2.236598106</div>
<div>Co 2.862404124 1.673228403 2.247837242</div>
<div>Co -1.413469934 4.141678907 2.252993335</div>
<div>Co 1.400118971 4.163981595 2.238637018</div>
<div>O -0.005317417 0.037424429 3.287020389</div>
<div>O 2.843398269 0.040089478 3.266756910</div>
<div>O -1.433413640 2.504980693 3.266974623</div>
<div>O 1.421273301 2.503834068 3.285833005</div>
<div>Li 1.409779178 0.862134868 4.569440971</div>
<div>Li 4.289140705 0.839787792 4.584614816</div>
<div>Li 0.015168233 3.306784508 4.582886005</div>
<div>Li 2.833475466 3.328075914 4.569639359</div>
<div>O -0.002444537 1.648017108 5.894970935</div>
<div>O 2.850153791 1.646694828 5.892384953</div>
<div>O -1.425276503 4.115074155 5.892559603</div>
<div>O 1.422608974 4.116229771 5.894895924</div>
<div>Co -0.000480201 0.000163159 6.901918871</div>
<div>Co 2.850034898 0.000098025 6.901829836</div>
<div>Co -1.425664627 2.468478082 6.901862639</div>
<div>Co 1.424844280 2.468644544 6.901745522</div>
<div>O 1.426907608 0.821314982 7.909147218</div>
<div>O 4.274128261 0.821858460 7.911878159</div>
<div>O -0.000660753 3.290096800 7.911159586</div>
<div>O 2.851409162 3.288756016 7.909190076</div>
<div>Li 0.019808652 1.612143974 9.238385935</div>
<div>Li 2.837447459 1.634005612 9.222662693</div>
<div>Li -1.436345558 4.101310922 9.221363049</div>
<div>Li 1.443075369 4.078011971 9.239092537</div>
<div>O 1.430212295 2.433434981 10.528864611</div>
<div>O 4.284953479 2.431366997 10.546263749</div>
<div>O 0.008751740 4.897005802 10.546693189</div>
<div>O 2.856335029 4.899698592 10.526937960</div>
<div>Co 1.451513725 0.773198385 11.576411744</div>
<div>Co 4.265219926 0.795151595 11.563125488</div>
<div>Co -0.011188321 3.263544923 11.567906287</div>
<div>Co 2.878008832 3.242192999 11.578816714</div>
<div>O 0.005577841 1.608346799 12.527810165</div>
<div>O 2.866026248 1.602806828 12.466732342</div>
<div>O -1.409998439 4.071574946 12.485929453</div>
<div>O 1.427569909 4.077565821 12.535577586</div>
<div>H 0.021714113 1.551548591 13.578961111</div>
<div>H 1.445536592 4.098538522 13.579759895</div>
<div>O 0.084217896 1.396751579 15.024611916</div>
<div>O 1.532213522 4.162477479 15.077833044</div>
<div>H -1.258971695 3.974491186 15.513986838</div>
<div>P 5.392138948 0.125934082 15.743022733</div>
<div>O -1.866564100 4.215813663 16.245949202</div>
<div>H 4.494878527 1.451788284 17.157643942</div>
<div>O 4.865578267 0.552059651 17.237781886</div>
<div>K_POINTS {automatic}</div>
<div> 4 4 1 1 1 1</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>...............................</div>
<div>
<div> estimated scf accuracy < 317.14072648 Ry</div>
<div> estimated scf accuracy < 160.72387516 Ry</div>
<div> estimated scf accuracy < 192.39009592 Ry</div>
<div> estimated scf accuracy < 92.22211467 Ry</div>
<div> estimated scf accuracy < 6.12788557 Ry</div>
<div> estimated scf accuracy < 8.07289150 Ry</div>
<div> estimated scf accuracy < 8.54947204 Ry</div>
<div> estimated scf accuracy < 23.65993747 Ry</div>
<div> estimated scf accuracy < 11.66848420 Ry</div>
<div> estimated scf accuracy < 199.22932437 Ry</div>
<div> estimated scf accuracy < 126.14325291 Ry</div>
<div> estimated scf accuracy < 41.68461601 Ry</div>
<div> estimated scf accuracy < 38.22909919 Ry</div>
<div> estimated scf accuracy < 28.56047317 Ry</div>
<div> estimated scf accuracy < 54.79317122 Ry</div>
<div> estimated scf accuracy < 57.60618358 Ry</div>
<div> estimated scf accuracy < 27.00069174 Ry</div>
<div> estimated scf accuracy < 37.99145505 Ry</div>
<div> estimated scf accuracy < 104.39434505 Ry</div>
<div> estimated scf accuracy < 131.91165554 Ry</div>
<div> estimated scf accuracy < 89.15233554 Ry</div>
<div> estimated scf accuracy < 3.82170490 Ry</div>
<div> estimated scf accuracy < 2.77485238 Ry</div>
<div> estimated scf accuracy < 1.07485998 Ry</div>
<div> estimated scf accuracy < 1.52115316 Ry</div>
<div> estimated scf accuracy < 2.75331246 Ry</div>
<div> estimated scf accuracy < 2.67842347 Ry</div>
<div> estimated scf accuracy < 1.25530033 Ry</div>
<div> estimated scf accuracy < 1.28041578 Ry</div>
<div> estimated scf accuracy < 0.98677839 Ry</div>
<div> estimated scf accuracy < 1507.30242084 Ry</div>
<div> estimated scf accuracy < 1504.25981314 Ry</div>
<div> estimated scf accuracy < 1505.41883928 Ry</div>
<div> estimated scf accuracy < 1470.99080902 Ry</div>
<div> estimated scf accuracy < 1494.37056195 Ry</div>
<div> estimated scf accuracy < 1513.67488930 Ry</div>
<div> estimated scf accuracy < 1511.71657016 Ry</div>
<div> estimated scf accuracy < 1507.63130469 Ry</div>
<div> estimated scf accuracy < 1481.86129876 Ry</div>
<div> estimated scf accuracy < 1480.44670056 Ry</div>
<div> estimated scf accuracy < 1488.43838425 Ry</div>
<div> estimated scf accuracy < 1508.81905891 Ry</div>
<div> estimated scf accuracy < 1510.20884399 Ry</div>
<div> estimated scf accuracy < 535.96634761 Ry</div>
<div> estimated scf accuracy < 626.14631876 Ry</div>
<div> estimated scf accuracy < 622.68091534 Ry</div>
<div> estimated scf accuracy < 416.09289558 Ry</div>
<div> estimated scf accuracy < 201.78157150 Ry</div>
<div> estimated scf accuracy < 61.25426088 Ry</div>
<div> estimated scf accuracy < 29.96644383 Ry</div>
<div> estimated scf accuracy < 16.67869693 Ry</div>
<div> estimated scf accuracy < 13.58895109 Ry</div>
<div> estimated scf accuracy < 7.38429878 Ry</div>
<div> estimated scf accuracy < 5.84779665 Ry</div>
<div><br>
</div>
<br>
</div>
<div>
<div> </div>
</div>
</div>
</font>
<p></p>
</div>
</body>
</html>