<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear QE users and developers,</div><div>I am performing calculations of geometry optimization using lfcpopt (QE develop version), but the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message:<br></div><div><br> Writing output data file ./atop.save/<br>(exited without any error message)</div><div><br></div><div>What's wrong with my calculations? Is it a bug of the code<br></div><div> &CONTROL</div> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/pc/pseudo/PAW' ,<br> prefix = 'atop' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> lfcpopt = .TRUE.,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 15.596671813,<br> celldm(2) = 1.154699881261,<br> celldm(3) = 2.876257,<br> nat = 51,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 411 ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'DFT-D',<br> fcp_mu = 0.1854,<br> assume_isolated = 'esm',<br> esm_bc = 'bc3',<br> /<br> &ELECTRONS<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>&IONS<br>/<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF<br> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>H 3.749292613 5.567569316 9.134421266<br>H 3.803720062 4.024397884 9.087662377<br>O 3.173832077 4.774393547 9.142099838<br>Pd -0.015321105 9.523398271 6.774164621<br>Pd 2.722844638 4.758595557 6.785562209<br>Pd 5.490883134 9.523895908 6.777071069<br>Pd 8.228806411 4.758298844 6.770864880<br>Pd 1.356930947 2.368010181 6.769560450<br>Pd 4.119325735 7.149818888 6.768390428<br>Pd 6.862178456 2.372021282 6.778917989<br>Pd 2.738593954 9.523860670 6.777549970<br>Pd 5.494886254 4.759214643 6.766979210<br>Pd 1.358442938 7.149196831 6.769444322<br>Pd 4.118144062 2.368040151 6.768758108<br>Pd 6.862965497 7.145267601 6.777586390<br>Pd 0.000000000 6.353486495 4.492593385 0 0 0 <br>Pd 2.751140354 1.588371624 4.492593385 0 0 0 <br>Pd 5.502280707 6.353486495 4.492593385 0 0 0 <br>Pd 8.253421061 1.588371624 4.492593385 0 0 0 <br>Pd 1.375570177 8.736043930 4.492593385 0 0 0 <br>Pd 4.126710530 3.970929059 4.492593385 0 0 0 <br>Pd 6.877850884 8.736043930 4.492593385 0 0 0 <br>Pd 2.751140354 6.353486495 4.492593385 0 0 0 <br>Pd 5.502280707 1.588371624 4.492593385 0 0 0 <br>Pd 1.375570177 3.970929059 4.492593385 0 0 0 <br>Pd 4.126710530 8.736043930 4.492593385 0 0 0 <br>Pd 6.877850884 3.970929059 4.492593385 0 0 0 <br>Pd 0.000000000 3.176743247 2.246296693 0 0 0<br>Pd 2.751140354 7.941858119 2.246296693 0 0 0 <br>Pd 5.502280707 3.176743247 2.246296693 0 0 0 <br>Pd 8.253421061 7.941858119 2.246296693 0 0 0 <br>Pd 1.375570177 5.559300683 2.246296693 0 0 0 <br>Pd 4.126710530 0.794185812 2.246296693 0 0 0 <br>Pd 6.877850884 5.559300683 2.246296693 0 0 0 <br>Pd 2.751140354 3.176743247 2.246296693 0 0 0 <br>Pd 5.502280707 7.941858119 2.246296693 0 0 0 <br>Pd 1.375570177 0.794185812 2.246296693 0 0 0 <br>Pd 4.126710530 5.559300683 2.246296693 0 0 0 <br>Pd 6.877850884 0.794185812 2.246296693 0 0 0 <br>Pd 0.000000000 9.530229742 0.000000000 0 0 0 <br>Pd 2.751140354 4.765114871 0.000000000 0 0 0 <br>Pd 5.502280707 9.530229742 0.000000000 0 0 0 <br>Pd 8.253421061 4.765114871 0.000000000 0 0 0 <br>Pd 1.375570177 2.382557436 0.000000000 0 0 0 <br>Pd 4.126710530 7.147672307 0.000000000 0 0 0 <br>Pd 6.877850884 2.382557436 0.000000000 0 0 0 <br>Pd 2.751140354 9.530229742 0.000000000 0 0 0 <br>Pd 5.502280707 4.765114871 0.000000000 0 0 0 <br>Pd 1.375570177 7.147672307 0.000000000 0 0 0 <br>Pd 4.126710530 2.382557436 0.000000000 0 0 0 <br>Pd 6.877850884 7.147672307 0.000000000 0 0 0 <br>K_POINTS automatic <br> 4 4 1 0 0 0 <br><br><br><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
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