[QE-users] Error of phonon calcualtions with Grimme's DFT-D3
Jibiao Li
li.jibiao at qq.com
Tue Aug 1 03:40:15 CEST 2023
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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