<div dir="ltr"><div><div>dear Dr. Huu Chuong Nguyën (Bob)<br><br></div>plz set ldisp=.true in ph.x code and gamma point should be changed some value by other point <br><br> prefix = 'PAWlocal_Co3O4_mag_revPBE450_<wbr>323' ,<br>
           fildyn = 'Co3O4.dynG' ,<br>
            trans = .true.,<br></div>                     ldisp=.true,<br><div>
          amass(1) = 15.99990,<br>
          amass(2) = 15.99990,<br>
          amass(3) = 58.93320,<br>
          amass(4) = 58.93320,<br></div><div>nq1=1,<br></div><div>nq2=1,<br></div><div>nq3=1,<br>/<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 5, 2017 at 11:37 PM, Huu Chuong Nguyën <span dir="ltr"><<a href="mailto:hnguyen@iciq.es" target="_blank">hnguyen@iciq.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello,<br>
<br>
<br>
I am trying to compute vibrational frequencies for a bulk anti-ferromagnetic Co3O4 with QE 6.1 to know its Zero-point energy. After a geometry optimisation, I have run a scf calculation with pw.x:<br>
<br>
<br>
 &CONTROL<br>
         calculation = 'scf' ,<br>
        restart_mode = 'restart' ,<br>
         wf_collect = .true. ,<br>
           prefix = 'PAWlocal_Co3O4_mag_revPBE450_<wbr>323' ,<br>
          verbosity = 'high' ,<br>
           tstress = .true. ,<br>
           tprnfor = .true. ,<br>
 /<br>
 &SYSTEM<br>
            ibrav = 1,<br>
              A = 8.1585360148 ,<br>
             nat = 56,<br>
            ntyp = 4,<br>
           ecutwfc = 34.0 ,<br>
           ecutrho = 323.0 ,<br>
          input_dft = 'revPBE' ,<br>
         occupations = 'tetrahedra_opt' ,<br>
            nspin = 2 ,<br>
  starting_magnetization(1) = 0.4,<br>
  starting_magnetization(2) = -0.4,<br>
  starting_magnetization(3) = 0.9,<br>
  starting_magnetization(4) = -0.9,<br>
           report = 1 ,<br>
 /<br>
 &ELECTRONS<br>
      electron_maxstep = 300,<br>
          conv_thr = 1e-9 ,<br>
         startingpot = 'file' ,<br>
         startingwfc = 'random' ,<br>
        adaptive_thr = .true. ,<br>
        conv_thr_init = 1e-4 ,<br>
         mixing_beta = 0.15 ,<br>
       diagonalization = 'cg' ,<br>
 /<br>
ATOMIC_SPECIES<br>
  O1  15.99990 O.revpbe-n-kjpaw_psl.1.0.0.UPF<br>
  O2  15.99990 O.revpbe-n-kjpaw_psl.1.0.0.UPF<br>
 Co1  58.93320 Co.revpbe-n-kjpaw_psl.0.2.3.<wbr>UPF<br>
 Co2  58.93320 Co.revpbe-n-kjpaw_psl.0.2.3.<wbr>UPF<br>
ATOMIC_POSITIONS alat<br>
 Co1   0.624889370  0.874845281  0.374933343<br>
 Co2   0.624888554  0.624890765  0.124977843<br>
 Co1   0.374931369  0.874845108  0.624891800<br>
 Co2   0.874843981  0.624889689  0.374933687<br>
 Co1   0.749865119  0.749868048  0.749869202<br>
 Co2   -0.000000291  0.499912268  -0.000000091<br>
 Co1   0.624889318  0.374933355  0.874845725<br>
 Co2   0.624888564  0.124979485  0.624890990<br>
 Co1   0.374931352  0.374933292  0.124978809<br>
 Co2   0.874843684  0.124978234  0.874845862<br>
 Co1   0.749865073  0.249956415  0.249955786<br>
 Co2   -0.000000324  0.000001049  0.499913121<br>
 Co1   0.124978436  0.874844840  0.874845829<br>
 Co2   0.124977608  0.624890806  0.624891029<br>
 Co1   0.874842254  0.874845160  0.124978832<br>
 Co2   0.374932939  0.624889719  0.874845984<br>
 Co1   0.249953483  0.749868488  0.249955574<br>
 Co2   0.499910977  0.499912018  0.499913335<br>
 Co1   0.124978075  0.374933191  0.374933226<br>
 Co2   0.124977578  0.124979225  0.124977923<br>
 Co1   0.874842311  0.374933324  0.624891763<br>
 Co2   0.374933102  0.124978043  0.374933595<br>
 Co1   0.249953867  0.249956453  0.749869251<br>
 Co2   0.499910660  0.000000860  -0.000000039<br>
  O1   0.137098969  0.362813056  0.137098481<br>
  O2   0.112856608  0.612769174  0.387054264<br>
  O1   0.886963277  0.612768289  0.612770221<br>
  O2   0.886962961  0.387054004  0.387054223<br>
  O1   0.862725253  0.637010238  0.137097538<br>
  O2   0.862725063  0.862723604  0.362814259<br>
  O1   0.612767890  0.886965586  0.612769342<br>
  O2   0.637010640  0.637009824  0.362812520<br>
  O1   0.137098734  0.862724980  0.637011103<br>
  O2   0.112856856  0.112857670  0.886966422<br>
  O1   0.886963309  0.112856456  0.112857687<br>
  O2   0.886963380  0.886965697  0.886966315<br>
  O1   0.862724620  0.137098426  0.637010098<br>
  O2   0.862725043  0.362812354  0.862726595<br>
  O1   0.612767462  0.387053886  0.112857183<br>
  O2   0.637009979  0.137098292  0.862725069<br>
  O1   0.637009807  0.362813598  0.637011423<br>
  O2   0.612767649  0.612769353  0.886966165<br>
  O1   0.387052357  0.612768175  0.112857886<br>
  O2   0.387052541  0.387054258  0.886966096<br>
  O1   0.362814027  0.637010101  0.637010154<br>
  O2   0.362813976  0.862723773  0.862726808<br>
  O1   0.112856528  0.886965790  0.112857424<br>
  O2   0.137099117  0.637009666  0.862724849<br>
  O1   0.637010175  0.862725061  0.137098283<br>
  O2   0.612767456  0.112858199  0.387054320<br>
  O1   0.387052625  0.112856614  0.612770175<br>
  O2   0.387052565  0.886965924  0.387054098<br>
  O1   0.362813927  0.137098374  0.137097310<br>
  O2   0.362813993  0.362811469  0.362814300<br>
  O1   0.112856944  0.387053608  0.612769183<br>
  O2   0.137099468  0.137098115  0.362812356<br>
K_POINTS automatic<br>
 1 1 1  0 0 0<br>
<br>
<br>
which ended successfully.<br>
<br>
<br>
I then tried to run this script with ph.x:<br>
<br>
<br>
Phonons of Co3O4 at Gamma<br>
 &INPUTPH<br>
           prefix = 'PAWlocal_Co3O4_mag_revPBE450_<wbr>323' ,<br>
           fildyn = 'Co3O4.dynG' ,<br>
            trans = .true.,<br>
          amass(1) = 15.99990,<br>
          amass(2) = 15.99990,<br>
          amass(3) = 58.93320,<br>
          amass(4) = 58.93320,<br>
 /<br>
0.0 0.0 0.0<br>
<br>
<br>
But I got this error message:<br>
<br>
<br>
   Program PHONON v.6.1 (svn rev. 13369) starts on 5Apr2017 at 19:11:52<br>
<br>
   This program is part of the open-source Quantum ESPRESSO suite<br>
   for quantum simulation of materials; please cite<br>
     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
     URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>",<br>
   in publications or presentations arising from this work. More details at<br>
   <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
<br>
   Parallel version (MPI), running on   1 processors<br>
<br>
   Reading data from directory:<br>
   /home/hnguyen/Desktop/shared/<wbr>espresso_tmp/PAWlocal_Co3O4_<wbr>mag_revPBE450_323.save<br>
<br>
  Info: using nr1, nr2, nr3 values from input<br>
<br>
  Info: using nr1, nr2, nr3 values from input<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image       PC        Routine      Line    Source<br>
ph.x        0000000000974B65 qexml_module_mp_q    3753 qexml.f90<br>
ph.x        000000000072D3B4 pw_restart_mp_rea    2101 pw_restart.f90<br>
ph.x        0000000000729F54 pw_restart_mp_pw_    1057 pw_restart.f90<br>
ph.x        0000000000735796 read_file_         55 read_file.f90<br>
ph.x        00000000004D0F9E phq_readin_        641 phq_readin.f90<br>
ph.x        0000000000455AB9 MAIN__           66 phonon.f90<br>
ph.x        0000000000455A3C Unknown        Unknown Unknown<br>
libc.so.6     00007FD126C127ED Unknown        Unknown Unknown<br>
ph.x        0000000000455939 Unknown        Unknown Unknown<br>
<br>
phcg.x gave me the same error message:<br>
<br>
   Program PHCG v.6.1 (svn rev. 13369) starts on 5Apr2017 at 19:34:21<br>
<br>
   This program is part of the open-source Quantum ESPRESSO suite<br>
   for quantum simulation of materials; please cite<br>
     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
     URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>",<br>
   in publications or presentations arising from this work. More details at<br>
   <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
<br>
   Parallel version (MPI), running on   1 processors<br>
<br>
   Reading data from directory:<br>
   /home/hnguyen/Desktop/shared/<wbr>espresso_tmp/PAWlocal_Co3O4_<wbr>mag_revPBE450_323.save<br>
<br>
  Info: using nr1, nr2, nr3 values from input<br>
<br>
  Info: using nr1, nr2, nr3 values from input<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image       PC        Routine      Line    Source<br>
phcg.x       00000000007D1335 qexml_module_mp_q    3753 qexml.f90<br>
phcg.x       00000000006BBDD4 pw_restart_mp_rea    2101 pw_restart.f90<br>
phcg.x       00000000006B8974 pw_restart_mp_pw_    1057 pw_restart.f90<br>
phcg.x       00000000005B6836 read_file_         55 read_file.f90<br>
phcg.x       0000000000447088 cg_readin_         88 cg_readin.f90<br>
phcg.x       00000000004605F2 MAIN__           41 phcg.f90<br>
phcg.x       00000000004452DC Unknown        Unknown Unknown<br>
libc.so.6     00007F1CDBC357ED Unknown        Unknown Unknown<br>
phcg.x       00000000004451D9 Unknown        Unknown Unknown<br>
<br>
<br>
Which is the worst kind of error, the segmentation fault. Does anyone has a clue on what could cause such error? Maybe something terribly wrong in my input that I missed?<br>
<br>
<br>
<br>
Dr. Huu Chuong Nguyën (Bob)<br>
<br>
Postdoc Researcher - Group of Prof. Núria López<br>
<br>
Institute of Chemical Research of Catalonia (ICIQ)<br>
The Barcelona Institute of Science and Technology<br>
<br>
Av. Països Catalans 16 - 43007 Tarragona (Spain)<br>
<br>
PB-11 Huu Chuong Nguyën - PERSONAL<br>
<br>
<a href="mailto:hnguyen@iciq.es">hnguyen@iciq.es</a><mailto:<a href="mailto:user@iciq.es">user@<wbr>iciq.es</a>> - <a href="http://www.iciq.es" rel="noreferrer" target="_blank">www.iciq.es</a><<a href="http://www.iciq.es/" rel="noreferrer" target="_blank">http://www.iciq.<wbr>es/</a>><br>
<br>
<br>
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</blockquote></div><br></div>