Dear all,
I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE 6.4.1,
however the calculation always stops at the line “Calculating the dnsorth_cart
matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation
fault occurred”
I ran my system without U successfully. And I also ran the LiCoO2 +U example
successfully. The only difference I can think of between my input file and the
example file is the unit cell shape, where my LaCoO3 system has a rhombohedral
unit cell and the example LiCoO2 has an orthorhombic one. Could this be a
problem or did I make some mistakes?
Attached are the input files for my system LCO. Thank you!
SCF calculation input:
&control
calculation='scf'
prefix='LaCoO3p_relax'
outdir=rhomb_U3
pseudo_dir = '/home/shlzhang/QE_simulation/LaCoO3/pseudo',
/
&system
nbnd=50
ibrav=-5, celldm(1)=10.1352, celldm(4) =0.47876847, nat=10, ntyp= 3,
ecutwfc =90, ecutrho =360, !for PAW ecutrho=4*ecutwfc, but need test
occupations='fixed' !energy units in Ry
lda_plus_u=.true. Hubbard_U(2)=3
/
&electrons
conv_thr=1.0d-12
/
&ions
/
&cell
!cell_dofree='shape'
/
ATOMIC_SPECIES
La 138.9055 La.pbe-spfn-kjpaw_psl.1.0.0.UPF
Co 58.9332 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
O 0.312627155 0.750000000 0.187372845
O 0.750000000 0.187372845 0.312627155
O 0.187372845 0.312627155 0.750000000
O 0.687372845 0.250000000 0.812627155
O 0.812627155 0.687372845 0.250000000
O 0.250000000 0.812627155 0.687372845
Co -0.000000000 0.000000000 -0.000000000
Co 0.500000000 0.500000000 0.500000000
La 0.250000000 0.250000000 0.250000000
La 0.750000000 0.750000000 0.750000000
K_POINTS automatic
4 4 4 0 0 0
Phonon calculation input:
phonons of bulk LaCoO3 at Gamma
&inputph
prefix='LaCoO3p_relax'
outdir=rhomb_U3
fildyn='LaCoO3.dyn'
max_seconds=82800
tr2_ph=1.0d-14
verbosity='debug'
amass(1)=138.9055
amass(2)=58.9332
amass(3)=16
epsil=.true.
trans=.true.
/
0.00000000000 0.000000000000 0.000000000000000
--
Shenli Zhang
Postdoc
Pritzker School of Molecular Engineering
The University of Chicago
5640 South Ellis Avenue, Chicago, IL 60637
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