<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=ks_c_5601-1987">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:DengXian;}
span.EmailStyle18
{mso-style-type:personal-compose;
font-family:DengXian;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.5pt;
mso-ligatures:none;}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 90.0pt 72.0pt 90.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="ZH-CN" link="#467886" vlink="#96607D" style="word-wrap:break-word;text-justify-trim:punctuation">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Dear all, I am currently performing an SCF calculation with SOC for a 2D In</span><span lang="EN-US" style="font-family:"Cambria Math",serif">©ü</span><span lang="EN-US">Se</span><span lang="EN-US" style="font-family:"Cambria Math",serif">©ý</span><span lang="EN-US">
system, but I am encountering convergence issues. First, I successfully performed a non-SOC SCF calculation that converged properly. Then, for the SOC calculation, I used startingpot='file' to read the charge density from the previous calculation. However,
the SOC SCF fails to converge.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Here are some details about my setup: QE version: 7.5; The system is metallic, so I used smearing='mv' with degauss=0.02; Due to the dipole moment in the system, I included the relevant electric field parameters; Pseudopotentials:
ONCV fully-relativistic version.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Below is the input file for the SOC run: <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">prefix = 'in2se3'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">restart_mode = 'from_scratch'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">outdir = './soc'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">pseudo_dir = './pseudo'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">verbosity = 'high'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">etot_conv_thr = 1e-7<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">forc_conv_thr = 1e-4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">tefield = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">dipfield = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">nat = 10<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">nbnd = 160<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ecutwfc = 70<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ecutrho = 400<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">smearing = 'mv'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">degauss = 0.02<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">noncolin = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">lspinorb = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">vdw_corr = 'dft-d3'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">edir = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">emaxpos = 0.95<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">eopreg = 0.05<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">eamp = 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">electron_maxstep = 100<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">conv_thr = 1e-5<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">diagonalization = 'david'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_mode = 'local-TF'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">mixing_ndim = 12<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">startingpot = 'file'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In 114.818 In_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 78.971 Se_PBE_FR.SG15v1.2.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS { automatic }<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 12 12 1 0.000000 0.000000 0.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">CELL_PARAMETERS (angstrom)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 4.085499 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 2.0427495 3.5381459211359205 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0000000000 0.0000000000 40.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.3333263268 0.3333296582 0.3219938051<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.6666658723 0.6666698966 0.4272754855<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.3333356888 0.3333320384 0.5674363654<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In 0.0000045743 0.0000004570 0.6728520187<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se -0.0000069198 -0.0000034614 0.2909006171<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.3333302669 0.3333357327 0.3854509284<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se -0.0000006411 0.0000028903 0.4604813408<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.6666690540 0.6666654851 0.5365419061<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.3333380834 0.3333335986 0.6309004416<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Se 0.6666710277 0.6666670377 0.7061670915<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you in advance for your time and assistance.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Aolei Wang<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Research Scholar<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Department of Physics & Astronomy<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">California State University, Northridge<o:p></o:p></span></p>
</div>
</body>
</html>