<html><head><meta http-equiv="content-type" content="text/html; charset=ISO-8859-1"><style>body { line-height: 1.5; }body { font-size: 14px; font-family: ??; color: rgb(0, 0, 0); line-height: 1.5; }body { font-size: 10pt; font-family: verdana; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"><span></span>Dear all,</div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">I met the error mentioned in title when running the following input file with QE6.3.</div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"><br></div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">Any help will be appreciated.</div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">Youzhao Lan</div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"><br></div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman">!~ input file for monolayer WS2</div><div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;">!~ Point group of crystal = 24: D3h, -62m, -6 2 m</span></font></div><div><span style="line-height: 28px; font-family: 'Times New Roman'; background-color: transparent; font-size: 15px;"> &control</span></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> calculation = 'scf'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> prefix = 'pw'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> wf_collect = .true.</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> outdir = 'scfout'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> verbosity = 'high'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> /</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"><br></span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> &system</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ibrav = 4,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> celldm(1) = 6.0079,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> celldm(3) = 6.3277,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> nat= 3 ,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ntyp= 2 ,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ecutwfc = 60,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ecutrho = 240,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ecutfock = 240</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> nbnd = 45,</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> force_symmorphic=.true.</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> noncolin= .TRUE.</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> lspinorb= .TRUE.</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> input_dft='hse'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> screening_parameter=0.055 </span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> exxdiv_treatment='vcut_ws'</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ecutvcut=1.0</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> x_gamma_extrapolation=.false.</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> /</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"><br></span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> &electrons</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> electron_maxstep = 100</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> conv_thr = 1.0d-10</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> /</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"><br></span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ATOMIC_SPECIES</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> S 32.07 S_ONCV_PBE_FR-1.1.upf</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> W 183.80 W_ONCV_PBE_FR-1.0.upf</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"><br></span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> ATOMIC_POSITIONS crystal</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> S 0.333333 0.666667 0.577953</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> S 0.333333 0.666667 -0.577953</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> W 0.666667 0.333333 0.500000</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"><br></span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> K_POINTS automatic</span></font></div><div><font face="Times New Roman"><span style="line-height: 28px; font-size: 15px;"> 6 6 1 0 0 0</span></font></div><div style="font-family: 'Times New Roman'; font-size: 14pt;"><br></div></div><div style="FONT-SIZE: 14pt; FONT-FAMILY: Times New Roman"><br></div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman"> </div>
<hr style="HEIGHT: 1px; WIDTH: 210px" align="left" color="#b5c4df" size="1">
<div style="FONT-SIZE: 12pt; FONT-FAMILY: Times New Roman">2022-10-07 23:22:12</div>
</body></html>