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