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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hi your positions are slightly displaced w.r.t the full symmetric ones. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>not that slightly in fact. Using lattice vectors use by pw for ibrav=4 <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Cr positions should be something like <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>(1/3,2/3,c) and (2/3,1/3, c)<o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>And I positions <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>(x, 0, c-z), (1-x, 1-x, c-z), (0,x,c-z) <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>And <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>(1-x,0,c+z), (x,x,c+z), (0,1-x, c+z) <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hope it helps <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:wang1968000@163.com">wang1968000</a><br><b>Sent: </b>Tuesday, September 29, 2020 8:23 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users</a><br><b>Subject: </b>[QE-users] CrI3 showed wrong symmetry in optimization</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Dear QE users,<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Thank you for your help. <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I built a monolayer CrI3 structure. However, in the scf calculation, it only find 2 symmetry operation. For monolayer CrI3, it should belong to D3d point group and have 12 symmetry operactions.<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Here I attached my input file. Please help me check. Thank you very much for your help.<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p></div><div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>&control<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> calculation = 'vc-relax'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> verbosity = 'high'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> restart_mode = 'from_scratch'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> nstep = 200 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> tstress = .true.<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> tprnfor = .true.<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> etot_conv_thr = 1.0E-6<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> forc_conv_thr = 1.0D-5<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> pseudo_dir = '../pp'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> outdir = './tmp/'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> prefix = 'cri3' <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>/<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>&system<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> ibrav = 4 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> nat = 8 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> ntyp = 2<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> a = 7.0075147400<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> c = 21.3942330000<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> nbnd = 80 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> ecutwfc = 180<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>/<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>&electrons<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> conv_thr = 1.0d-8<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> mixing_beta = 0.10 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>/<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>&ions<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> ion_dynamics = 'bfgs'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>/<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>&cell<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> cell_dynamics = 'bfgs'<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> press_conv_thr = 0.01<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>/<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>ATOMIC_SPECIES<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Cr 51.996 Cr.pz-spn-rrkjus_psl.1.0.0.UPF<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 126.9045 I.pz-n-rrkjus_psl.0.2.UPF<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>ATOMIC_POSITIONS {crystal}<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Cr 0.0000000000 1.0000000000 0.5000000000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Cr 0.3329150000 0.6670850000 0.5000000000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.3075660000 0.9749650000 0.4266410000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.0250350000 0.6924340000 0.5733590000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.6663520000 0.6927290000 0.4267060000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.3072710000 0.3336480000 0.5732940000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.6662030000 0.9747290000 0.5735640000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>I 0.0252710000 0.3337970000 0.4264360000 <o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>K_POINTS {automatic}<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>8 8 1 0 0 0<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p></div></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Wang<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Department of Physics<o:p></o:p></span></p></div><div><p class=MsoNormal style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'>Tohoku University<o:p></o:p></span></p></div></div><p class=MsoNormal style='margin-bottom:12.0pt;text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'><o:p> </o:p></span></p><p style='text-align:justify;text-justify:inter-ideograph'><span style='font-size:10.5pt;font-family:"Arial",sans-serif;color:black'> <o:p></o:p></span></p></div><p class=MsoNormal style='margin-bottom:12.0pt;text-align:justify;text-justify:inter-ideograph'><o:p> </o:p></p><p style='text-align:justify;text-justify:inter-ideograph'> </p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>