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<p class="MsoNormal"><span lang="EN-US">Dear QE users,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">When I relax the adsorption of gas molecules on transition metal atom doped carbon nitride, I found that only W atom can not converge (the error is the “Total force” was more than hundreds and ‘Error in routine cdiaghg
(475): S matrix not positive definite’.) </span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Is it because of pseudopotential of W? Thanks in advance for your suggestion, and my input file is as follows:</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&CONTROL</span></p>
<p class="MsoNormal"><span lang="EN-US"> calculation='relax',</span></p>
<p class="MsoNormal"><span lang="EN-US"> etot_conv_thr = 3.5D-6 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> forc_conv_thr = 4.0D-4 ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&SYSTEM</span></p>
<p class="MsoNormal"><span lang="EN-US"> ibrav=14,</span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(1)=24.5341253026d0, celldm(2)=0.9498417149d0, celldm(3)=1.5404878725d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.1486569005d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nat=59,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ntyp=3,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutwfc=60,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutrho=600,</span></p>
<p class="MsoNormal"><span lang="EN-US"> input_dft='PBE',</span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations='smearing',</span></p>
<p class="MsoNormal"><span lang="EN-US"> smearing = 'gaussian' ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> degauss = 0.01 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nspin = 2 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> starting_magnetization(1) = 0.5 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> vdw_corr = 'DFT-D3' ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&ELECTRONS</span></p>
<p class="MsoNormal"><span lang="EN-US"> conv_thr=1d-07,</span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_mode ='local-TF',</span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_beta=0.1d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> electron_maxstep = 100 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> scf_must_converge = .false. ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&IONS</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&cell</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES</span></p>
<p class="MsoNormal"><span lang="EN-US"> C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"> N 14.006700d0 N.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"> W 183.8400000 W.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS {crystal}</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1218339226 0.3305281472 0.5084576638</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3911871822 0.1665273044 0.4956192937</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3963481041 0.3630638528 0.5102089490</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1203194567 0.1331396647 0.4950328465</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0621871648 0.2403886382 0.5007261689</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4497901315 0.2584809798 0.4963445589</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0624162150 0.4349196735 0.5163591250</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4491426530 0.0649012781 0.4905974374</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2788484772 0.1941454870 0.4991593490</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2321054289 0.3034309817 0.5122221469</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2941979171 0.3835389902 0.5329783880</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2223544054 0.1118129049 0.4913043084</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0608084547 0.0473934583 0.4921924303</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4523319558 0.4493141820 0.5045236806</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1209015251 0.8306770578 0.4955579858</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3899788180 0.6661865823 0.5090876484</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3915684637 0.8638593104 0.4951180721</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1148318711 0.6346100547 0.5094240961</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0617576863 0.7391695030 0.4959005700</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4496368570 0.7566315871 0.5009999600</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0628449481 0.9322629772 0.4905333147</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4500819361 0.5625656284 0.5149954044</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2794467506 0.6928729447 0.5129855973</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2331158327 0.8024582269 0.4994306178</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2894537391 0.8849126135 0.4912977590</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2166024517 0.6128964294 0.5330092849</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0591124095 0.5482647041 0.5031970169</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4510373325 0.9496877337 0.4922585225</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6212532807 0.3306279432 0.4949755119</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8914720481 0.1670447404 0.4926548216</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8925687856 0.3640501693 0.5027116871</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6198493739 0.1332037070 0.4875743675</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5619041499 0.2408486167 0.4907416776</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9512948232 0.2570300558 0.4989475564</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5631149863 0.4340951272 0.4995508387</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9502730848 0.0633510055 0.4898374282</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7789946099 0.1927834521 0.4910557719</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7342487065 0.3041669152 0.4954523276</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7904928681 0.3870803506 0.5011858898</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7224543287 0.1101145749 0.4868244322</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5596410286 0.0473226828 0.4869587905</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9516970297 0.4501808753 0.5095703698</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6204100977 0.8301158737 0.4927079304</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8906010597 0.6665856499 0.4949214831</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8919878496 0.8639382914 0.4875896980</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6195262012 0.6330979558 0.5024956472</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5604993021 0.7401085469 0.4990069337</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9497309507 0.7564202294 0.4906238855</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5616046265 0.9337213782 0.4899258184</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9488730605 0.5628326372 0.4990297787</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7777171717 0.6929402365 0.4954705942</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7328754415 0.8043200409 0.4911235579</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7894280004 0.8869059274 0.4868984451</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7214693797 0.6099981623 0.5009009500</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5605813318 0.5469808189 0.5088761059</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9522632786 0.9497906376 0.4868896805</span></p>
<p class="MsoNormal"><span lang="EN-US">W 0.2479595438 0.4958463126 0.6067948439</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2837059859 0.5038759923 0.7110740197</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.1980077654 0.4798617728 0.7065321872</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS {automatic}</span></p>
<p class="MsoNormal"><span lang="EN-US"> 1 1 1 0 0 0</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks!<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">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postdoctoral Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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