<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>