<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><div style=""><font face="Arial" size="2" style="line-height: 22.1px;"><div style=""><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Dear All,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">I try to perform phonon calculations in the develop version of QE, but I got an error message below</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style=""><div style="">... ...</div><div style="">     Alpha used in Ewald sum =   2.8000</div><div style=""><br></div><div style="">     Reading Grimme-D3 Hessian from file: ./atop.hess</div><div style="">forrtl: severe (24): end-of-file during read, unit 1, file /home/jibiaoli/calc/monomers/first/./atop.hess</div><div style="">Image              PC                Routine            Line        Source             </div><div style="">ph.x               00000000010A6DD8  Unknown               Unknown  Unknown</div><div style="">ph.x               00000000010E1F7A  Unknown               Unknown  Unknown</div><div style="">ph.x               00000000005ECAFD  d2ionq_dispd3_             51  d2ionq_disp.f90</div><div style="">ph.x               00000000005762F6  dynmat0_new_               61  dynmat0.f90</div><div style="">ph.x               00000000004A7277  phq_init_                 407  phq_init.f90</div><div style="">ph.x               000000000047684F  initialize_ph_             96  initialize_ph.f90</div><div style="">ph.x               000000000040C947  do_phonon_                100  do_phonon.f90</div><div style="">ph.x               00000000004071C2  MAIN__                     78  phonon.f90</div><div style="">ph.x               0000000000407122  Unknown               Unknown  Unknown</div><div style="">libc-2.31.so       00007FA1520FC0B3  __libc_start_main     Unknown  Unknown</div><div style="">ph.x               000000000040702E  Unknown               Unknown  Unknown</div><div style=""><br></div><div style="">===================================================================================</div><div style="">=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</div><div style="">=   RANK 1 PID 145409 RUNNING AT ubuntue</div><div style="">=   KILLED BY SIGNAL: 9 (Killed)</div></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Any suggestion to resolve this problem?</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">I look forward to receiving your reply.</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Sincerely</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Jibiao Li</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">phonons at Gamma</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> &inputph</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  tr2_ph=1.0d-14,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  prefix='atop',</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  alpha_mix=0.15,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  fildyn='phG.dyn',</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  amass(1)=15.999</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  amass(2)=1.0079</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  amass(3)=106.4</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  outdir='./'</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  nat_todo=3,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> /</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">0.0 0.0 0.0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">1 2 3</div></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> &CONTROL</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                calculation = 'scf' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                restart_mode = 'from_scratch' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                      outdir = './' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                      prefix = 'atop' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                     tstress = .true. ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                     tprnfor = .true. ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> /</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> &SYSTEM</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                       ibrav = 4,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                   celldm(1) = 15.6677255,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                   celldm(3) = 3.4,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                         nat = 48,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                        ntyp = 3,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                     ecutwfc = 49 ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                     ecutrho = 411 ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="white-space: pre;">                </span> occupations = 'smearing' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                     degauss = 0.02D0 ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                    smearing = 'marzari-vanderbilt' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="white-space: pre;">         </span>    vdw_corr = 'DFT-D3',</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">/</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> &ELECTRONS</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">            electron_maxstep = 299,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">                 mixing_beta = 0.2D0 ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">             diagonalization = 'david' ,</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"> /</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">ATOMIC_SPECIES</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">    O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">    H   1.0079  H.pbe-kjpaw_psl.1.0.0.UPF</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">   Pd   106.40  Pd.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">ATOMIC_POSITIONS angstrom</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">H             2.1703819667        3.1677699191       11.4894189267</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">O             1.5740335760        2.3936195417       11.4400536939</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">H             2.1702795024        1.6192086817       11.4893627144</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -0.0045915754       -0.0102383957        9.0266998715</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -2.7651688140        4.7874278555        9.0360251883</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            5.5259827527       -0.0001828639        9.0387617051</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7689931581        4.7956210226        9.0246308039</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -1.3946621870        2.3938110685        9.0271708745</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1536116232        2.3931749457        9.0252316830</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3691550331        2.3939966336        9.0670107322</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7694105684       -0.0086872195        9.0249397450</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -0.0054827549        4.7974751761        9.0269897862</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            0.0066605988        3.1870668155        6.7670981200</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            5.5283163914        3.1928013873        6.7495035331</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3818262753        0.8042230686        6.7653225775</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -1.3828050324        5.5824639267        6.7487397927</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            6.9077402952        0.7968151976        6.7553886260</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1480097045        5.5845055762        6.7479017041</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1467102526        0.7971898792        6.7545181138</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3813552626        5.5860818516        6.7546258538</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7589306780        3.1885119775        6.7642409667</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7636561440        1.5955976180        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            0.0000000000        6.3823904740        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3818280720        3.9889940460        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -1.3818280720        3.9889940460        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1454842150        3.9889940460        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            0.0000000000        1.5955976180        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -2.7636561440        6.3823904740        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            5.5273122870        1.5955976180        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7636561440        6.3823904740        4.5130315840    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -0.0000000000        4.7867928550        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3818280720        2.3933964280        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7636561400        0.0000000000        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -1.3818280720        2.3933964280        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1454842150        2.3933964280        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            0.0000000000        0.0000000000        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -2.7636561440        4.7867928550        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            5.5273122870        0.0000000000        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7636561440        4.7867928550        2.2565157920    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -0.0000000000        3.1911952370        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            5.5273122870        3.1911952370        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3818280720        0.7977988090        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd           -1.3818280720        5.5845916650        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            6.9091403590        0.7977988090        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1454842150        5.5845916650        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            4.1454842150        0.7977988090        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            1.3818280720        5.5845916650        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Pd            2.7636561440        3.1911952370        0.0000000000    0   0   0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">K_POINTS automatic</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">  6 6 1   0 0 0</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><br></div></font></div></div><div><font face="Arial" size="2"><br></font></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;"><p><font face="Arial" size="2">Jibiao Li</font></p><p><font face="Arial" size="2">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="2">Yangtze Normal University</font></p><p><font face="Arial" size="2">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="2"></font></p><p><font face="Arial" size="2">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font face="Arial" size="2">Web of Science Research ID: <span style="letter-spacing: inherit; text-align: inherit; text-transform: inherit; white-space: pre-wrap;">http://www.webofscience.com/wos/author/record/</span>GLS-7259-2022</font></p><p><font face="Arial" size="2" style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div>