<div>Dear QE community,</div><div><br></div><div>I am using QE 6.4.1 to calculate band structure of SbBiTe. However, an error appeared: </div><div>... ... ... </div><div><br></div><div>     The potential is recalculated from file :<br>     ./bulk.save/charge-density</div><div><br></div><div>     Starting wfcs are  270 randomized atomic wfcs +   20 random wfcs<br>     Checking if some PAW data can be deallocated... </div><div><br></div><div>     Band Structure Calculation<br>     Davidson diagonalization with overlap</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine cdiaghg (1590):<br>     S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div><div><br></div><div>Is there anyone can help me remove this error?</div><div><br></div><div>My input files</div><div><br></div><div> &CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'bulk' ,<br>               etot_conv_thr = 1.0D-5 ,<br>               forc_conv_thr = 1.0D-5 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                         nat = 60,<br>                        ntyp = 3,<br>                     ecutwfc = 49 ,<br>                     ecutrho = 411 ,<br>                        nbnd = 290,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'gaussian' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>            electron_maxstep = 299,<br>                    conv_thr = 1d-11 ,<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS angstrom <br>     8.525783444    0.000815216    0.000018329 <br>    -4.262185569    7.385829154   -0.001218091 <br>     0.000043425   -0.005001079   30.836108126 <br>ATOMIC_SPECIES<br>   Sb  121.76000  Sb.pbe-n-kjpaw_psl.1.0.0.UPF <br>   Bi  208.98000  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF <br>   Te  127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS crystal <br>   Sb      0.000607232    0.001871082    0.399039067    <br>   Sb      0.501288890    0.001917682    0.398749530    <br>   Sb     -0.000255183   -0.000034397    0.603377168    <br>   Sb      0.000053589    0.500081762    0.603110412    <br>   Sb      0.500376595    0.000047514    0.603623793    <br>   Sb      0.500432973    0.500601836    0.599662567    <br>   Sb      0.332467473    0.165254205    0.730814033    <br>   Sb      0.332839569    0.667459368    0.730436516    <br>   Sb      0.835043523    0.667852834    0.730867402    <br>   Sb      0.331660750    0.665519000    0.936212541    <br>   Sb      0.834349683    0.168078699    0.932037496    <br>   Sb      0.833854649    0.665835576    0.932554922    <br>   Sb      0.664647908    0.332511854    0.064621886    <br>   Sb      0.664576894    0.831967286    0.068688594    <br>   Sb      0.166755422    0.333493308    0.270660390    <br>   Sb      0.166086633    0.833017247    0.267385014    <br>   Sb      0.666640254    0.333667578    0.271245031    <br>   Sb      0.666782811    0.833032691    0.267359825    <br>   Bi      0.999509726    0.498835628    0.397430547    <br>   Bi      0.499483602    0.499161467    0.397739684    <br>   Bi      0.833630842    0.166460017    0.729498858    <br>   Bi      0.333325018    0.166965201    0.937915366    <br>   Bi      0.167534320    0.333838916    0.063065759    <br>   Bi      0.167321215    0.833424634    0.063038883    <br>   Te      0.001776236    0.002919465    0.212501289    <br>   Te     -0.001642727    0.497040277    0.214052367    <br>   Te      0.501165223    0.003183355    0.213610326    <br>   Te      0.498269182    0.496449440    0.214539076    <br>   Te      0.004336714   -0.003315675    0.787423295    <br>   Te      0.004313177    0.507684457    0.786389658    <br>   Te      0.492483985   -0.003734890    0.786931931    <br>   Te      0.499733971    0.499828237    0.786066361    <br>   Te      0.332049307    0.163661018    0.547177623    <br>   Te      0.331953538    0.668208914    0.546164053    <br>   Te      0.833269551    0.166805474    0.548196809    <br>   Te      0.836262480    0.667999275    0.546049664    <br>   Te      0.340508175    0.170158770    0.121152437    <br>   Te      0.336646254    0.668230082    0.122865146    <br>   Te      0.827780598    0.166550754    0.121620989    <br>   Te      0.827710161    0.661048893    0.121917317    <br>   Te      0.166547156    0.338364713    0.878514025    <br>   Te      0.166613069    0.828010360    0.879626573    <br>   Te      0.670248032    0.335097724    0.877339199    <br>   Te      0.663579554    0.831642766    0.878174250    <br>   Te      0.162730563    0.325903929    0.455925768    <br>   Te      0.170655269    0.840838108    0.454502654    <br>   Te      0.663124521    0.325694700    0.455777549    <br>   Te      0.670426112    0.841159582    0.454956168    <br>   Te     -0.011854121   -0.005880215   -0.001275168    <br>   Te      0.994378719    0.496892603   -0.002938549    <br>   Te      0.508755518   -0.000248823    0.000226219    <br>   Te      0.508815692    0.508889432    0.000471105    <br>   Te      0.330460775    0.161397938    0.333162187    <br>   Te      0.336023042    0.671778472    0.331536998    <br>   Te      0.830786079    0.161110801    0.333119026    <br>   Te      0.835948462    0.672213616    0.331909716    <br>   Te      0.172211479    0.336115006    0.665281223    <br>   Te      0.166546105    0.833344380    0.666961179    <br>   Te      0.664216226    0.336352010    0.665482683    <br>   Te      0.664157403    0.827743391    0.665452418    <br>K_POINTS automatic <br>  4 4 1   0 0 0 </div><div><br></div><div> &CONTROL<br>                 calculation = 'bands' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'bulk' ,<br>               etot_conv_thr = 1.0D-5 ,<br>               forc_conv_thr = 1.0D-5 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                         nat = 60,<br>                        ntyp = 3,<br>                     ecutwfc = 49 ,<br>                     ecutrho = 411 ,<br>                        nbnd = 290,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'gaussian' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>            electron_maxstep = 299,<br>                    conv_thr = 1d-11 ,<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS angstrom <br>     8.525783444    0.000815216    0.000018329 <br>    -4.262185569    7.385829154   -0.001218091 <br>     0.000043425   -0.005001079   30.836108126 <br>ATOMIC_SPECIES<br>   Sb  121.76000  Sb.pbe-n-kjpaw_psl.1.0.0.UPF <br>   Bi  208.98000  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF <br>   Te  127.60000  Te.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS crystal <br>   Sb      0.000607232    0.001871082    0.399039067    <br>   Sb      0.501288890    0.001917682    0.398749530    <br>   Sb     -0.000255183   -0.000034397    0.603377168    <br>   Sb      0.000053589    0.500081762    0.603110412    <br>   Sb      0.500376595    0.000047514    0.603623793    <br>   Sb      0.500432973    0.500601836    0.599662567    <br>   Sb      0.332467473    0.165254205    0.730814033    <br>   Sb      0.332839569    0.667459368    0.730436516    <br>   Sb      0.835043523    0.667852834    0.730867402    <br>   Sb      0.331660750    0.665519000    0.936212541    <br>   Sb      0.834349683    0.168078699    0.932037496    <br>   Sb      0.833854649    0.665835576    0.932554922    <br>   Sb      0.664647908    0.332511854    0.064621886    <br>   Sb      0.664576894    0.831967286    0.068688594    <br>   Sb      0.166755422    0.333493308    0.270660390    <br>   Sb      0.166086633    0.833017247    0.267385014    <br>   Sb      0.666640254    0.333667578    0.271245031    <br>   Sb      0.666782811    0.833032691    0.267359825    <br>   Bi      0.999509726    0.498835628    0.397430547    <br>   Bi      0.499483602    0.499161467    0.397739684    <br>   Bi      0.833630842    0.166460017    0.729498858    <br>   Bi      0.333325018    0.166965201    0.937915366    <br>   Bi      0.167534320    0.333838916    0.063065759    <br>   Bi      0.167321215    0.833424634    0.063038883    <br>   Te      0.001776236    0.002919465    0.212501289    <br>   Te     -0.001642727    0.497040277    0.214052367    <br>   Te      0.501165223    0.003183355    0.213610326    <br>   Te      0.498269182    0.496449440    0.214539076    <br>   Te      0.004336714   -0.003315675    0.787423295    <br>   Te      0.004313177    0.507684457    0.786389658    <br>   Te      0.492483985   -0.003734890    0.786931931    <br>   Te      0.499733971    0.499828237    0.786066361    <br>   Te      0.332049307    0.163661018    0.547177623    <br>   Te      0.331953538    0.668208914    0.546164053    <br>   Te      0.833269551    0.166805474    0.548196809    <br>   Te      0.836262480    0.667999275    0.546049664    <br>   Te      0.340508175    0.170158770    0.121152437    <br>   Te      0.336646254    0.668230082    0.122865146    <br>   Te      0.827780598    0.166550754    0.121620989    <br>   Te      0.827710161    0.661048893    0.121917317    <br>   Te      0.166547156    0.338364713    0.878514025    <br>   Te      0.166613069    0.828010360    0.879626573    <br>   Te      0.670248032    0.335097724    0.877339199    <br>   Te      0.663579554    0.831642766    0.878174250    <br>   Te      0.162730563    0.325903929    0.455925768    <br>   Te      0.170655269    0.840838108    0.454502654    <br>   Te      0.663124521    0.325694700    0.455777549    <br>   Te      0.670426112    0.841159582    0.454956168    <br>   Te     -0.011854121   -0.005880215   -0.001275168    <br>   Te      0.994378719    0.496892603   -0.002938549    <br>   Te      0.508755518   -0.000248823    0.000226219    <br>   Te      0.508815692    0.508889432    0.000471105    <br>   Te      0.330460775    0.161397938    0.333162187    <br>   Te      0.336023042    0.671778472    0.331536998    <br>   Te      0.830786079    0.161110801    0.333119026    <br>   Te      0.835948462    0.672213616    0.331909716    <br>   Te      0.172211479    0.336115006    0.665281223    <br>   Te      0.166546105    0.833344380    0.666961179    <br>   Te      0.664216226    0.336352010    0.665482683    <br>   Te      0.664157403    0.827743391    0.665452418    <br>K_POINTS crystal_b <br>5 <br>   0.000000000    0.000000000    0.000000000     36.000000000 <br>   0.666655000   -0.333333000    0.000000000     18.000000000 <br>   0.500000000    0.000000000    0.000000000     32.000000000 <br>   0.000000000    0.000000000    0.000000000      5.000000000 <br>   0.000000000    0.000000000    0.500000000      1.000000000 </div><div><br></div><div><div><br></div><div><hr align="left" 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;"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><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 color="#0000ff" face="Times New Roman" size="2"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div></div><div></div><div></div><div style="font-size:14px;font-family:Verdana;color:#000;"></div></div><b></b><i></i><u></u><strike></strike><br></div><div><br></div><div><br></div><div><br></div>