[Pw_forum] calculating frequencies in Co3O4 causing a segmentation fault
Huu Chuong Nguyën
hnguyen at ICIQ.ES
Wed Apr 5 19:37:15 CEST 2017
Hello,
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:
&CONTROL
calculation = 'scf' ,
restart_mode = 'restart' ,
wf_collect = .true. ,
prefix = 'PAWlocal_Co3O4_mag_revPBE450_323' ,
verbosity = 'high' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 1,
A = 8.1585360148 ,
nat = 56,
ntyp = 4,
ecutwfc = 34.0 ,
ecutrho = 323.0 ,
input_dft = 'revPBE' ,
occupations = 'tetrahedra_opt' ,
nspin = 2 ,
starting_magnetization(1) = 0.4,
starting_magnetization(2) = -0.4,
starting_magnetization(3) = 0.9,
starting_magnetization(4) = -0.9,
report = 1 ,
/
&ELECTRONS
electron_maxstep = 300,
conv_thr = 1e-9 ,
startingpot = 'file' ,
startingwfc = 'random' ,
adaptive_thr = .true. ,
conv_thr_init = 1e-4 ,
mixing_beta = 0.15 ,
diagonalization = 'cg' ,
/
ATOMIC_SPECIES
O1 15.99990 O.revpbe-n-kjpaw_psl.1.0.0.UPF
O2 15.99990 O.revpbe-n-kjpaw_psl.1.0.0.UPF
Co1 58.93320 Co.revpbe-n-kjpaw_psl.0.2.3.UPF
Co2 58.93320 Co.revpbe-n-kjpaw_psl.0.2.3.UPF
ATOMIC_POSITIONS alat
Co1 0.624889370 0.874845281 0.374933343
Co2 0.624888554 0.624890765 0.124977843
Co1 0.374931369 0.874845108 0.624891800
Co2 0.874843981 0.624889689 0.374933687
Co1 0.749865119 0.749868048 0.749869202
Co2 -0.000000291 0.499912268 -0.000000091
Co1 0.624889318 0.374933355 0.874845725
Co2 0.624888564 0.124979485 0.624890990
Co1 0.374931352 0.374933292 0.124978809
Co2 0.874843684 0.124978234 0.874845862
Co1 0.749865073 0.249956415 0.249955786
Co2 -0.000000324 0.000001049 0.499913121
Co1 0.124978436 0.874844840 0.874845829
Co2 0.124977608 0.624890806 0.624891029
Co1 0.874842254 0.874845160 0.124978832
Co2 0.374932939 0.624889719 0.874845984
Co1 0.249953483 0.749868488 0.249955574
Co2 0.499910977 0.499912018 0.499913335
Co1 0.124978075 0.374933191 0.374933226
Co2 0.124977578 0.124979225 0.124977923
Co1 0.874842311 0.374933324 0.624891763
Co2 0.374933102 0.124978043 0.374933595
Co1 0.249953867 0.249956453 0.749869251
Co2 0.499910660 0.000000860 -0.000000039
O1 0.137098969 0.362813056 0.137098481
O2 0.112856608 0.612769174 0.387054264
O1 0.886963277 0.612768289 0.612770221
O2 0.886962961 0.387054004 0.387054223
O1 0.862725253 0.637010238 0.137097538
O2 0.862725063 0.862723604 0.362814259
O1 0.612767890 0.886965586 0.612769342
O2 0.637010640 0.637009824 0.362812520
O1 0.137098734 0.862724980 0.637011103
O2 0.112856856 0.112857670 0.886966422
O1 0.886963309 0.112856456 0.112857687
O2 0.886963380 0.886965697 0.886966315
O1 0.862724620 0.137098426 0.637010098
O2 0.862725043 0.362812354 0.862726595
O1 0.612767462 0.387053886 0.112857183
O2 0.637009979 0.137098292 0.862725069
O1 0.637009807 0.362813598 0.637011423
O2 0.612767649 0.612769353 0.886966165
O1 0.387052357 0.612768175 0.112857886
O2 0.387052541 0.387054258 0.886966096
O1 0.362814027 0.637010101 0.637010154
O2 0.362813976 0.862723773 0.862726808
O1 0.112856528 0.886965790 0.112857424
O2 0.137099117 0.637009666 0.862724849
O1 0.637010175 0.862725061 0.137098283
O2 0.612767456 0.112858199 0.387054320
O1 0.387052625 0.112856614 0.612770175
O2 0.387052565 0.886965924 0.387054098
O1 0.362813927 0.137098374 0.137097310
O2 0.362813993 0.362811469 0.362814300
O1 0.112856944 0.387053608 0.612769183
O2 0.137099468 0.137098115 0.362812356
K_POINTS automatic
1 1 1 0 0 0
which ended successfully.
I then tried to run this script with ph.x:
Phonons of Co3O4 at Gamma
&INPUTPH
prefix = 'PAWlocal_Co3O4_mag_revPBE450_323' ,
fildyn = 'Co3O4.dynG' ,
trans = .true.,
amass(1) = 15.99990,
amass(2) = 15.99990,
amass(3) = 58.93320,
amass(4) = 58.93320,
/
0.0 0.0 0.0
But I got this error message:
Program PHONON v.6.1 (svn rev. 13369) starts on 5Apr2017 at 19:11:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading data from directory:
/home/hnguyen/Desktop/shared/espresso_tmp/PAWlocal_Co3O4_mag_revPBE450_323.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ph.x 0000000000974B65 qexml_module_mp_q 3753 qexml.f90
ph.x 000000000072D3B4 pw_restart_mp_rea 2101 pw_restart.f90
ph.x 0000000000729F54 pw_restart_mp_pw_ 1057 pw_restart.f90
ph.x 0000000000735796 read_file_ 55 read_file.f90
ph.x 00000000004D0F9E phq_readin_ 641 phq_readin.f90
ph.x 0000000000455AB9 MAIN__ 66 phonon.f90
ph.x 0000000000455A3C Unknown Unknown Unknown
libc.so.6 00007FD126C127ED Unknown Unknown Unknown
ph.x 0000000000455939 Unknown Unknown Unknown
phcg.x gave me the same error message:
Program PHCG v.6.1 (svn rev. 13369) starts on 5Apr2017 at 19:34:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading data from directory:
/home/hnguyen/Desktop/shared/espresso_tmp/PAWlocal_Co3O4_mag_revPBE450_323.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
phcg.x 00000000007D1335 qexml_module_mp_q 3753 qexml.f90
phcg.x 00000000006BBDD4 pw_restart_mp_rea 2101 pw_restart.f90
phcg.x 00000000006B8974 pw_restart_mp_pw_ 1057 pw_restart.f90
phcg.x 00000000005B6836 read_file_ 55 read_file.f90
phcg.x 0000000000447088 cg_readin_ 88 cg_readin.f90
phcg.x 00000000004605F2 MAIN__ 41 phcg.f90
phcg.x 00000000004452DC Unknown Unknown Unknown
libc.so.6 00007F1CDBC357ED Unknown Unknown Unknown
phcg.x 00000000004451D9 Unknown Unknown Unknown
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?
Dr. Huu Chuong Nguyën (Bob)
Postdoc Researcher - Group of Prof. Núria López
Institute of Chemical Research of Catalonia (ICIQ)
The Barcelona Institute of Science and Technology
Av. Països Catalans 16 - 43007 Tarragona (Spain)
PB-11 Huu Chuong Nguyën - PERSONAL
hnguyen at iciq.es<mailto:user at iciq.es> - www.iciq.es<http://www.iciq.es/>
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