Hi could you check the content of data-schema-file.xml inside the directory 2d.save ?
What compiler are you using?
Regards
Pietro
Il 17 apr 2019 9:28 AM, Jibiao Li <[email protected]> ha scritto:
Dear QE community,I am performing phonon calculations using QE 6.4.1, but the calculations stopped with the error appeared in the output file. Do you have any idea to remove this error?Program PHONON v.6.4.1 starts on 16Apr2019 at 22:16:37This 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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quoteParallel version (MPI), running on 18 processorsMPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 18Reading data from directory:
./2d.save/
Message from routine qes_read:scf_convType:
convergence_achieved: wrong number of occurrences
Message from routine qes_read:scf_convType:
error reading convergence_achieved%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readschemafile (2):
error output of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%stopping ...%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readschemafile (2):
error output of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%stopping ...%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readschemafile (2):
error output of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%------------------Dr. Jibiao Li, LecturerDepartment of Material Science and EngineeringYangtze Normal UniversityJuxian Dadao 16#, Fuling, Chongqing, ChinaEmail: [email protected], [email protected]Homepage: https://www.researchgate.net/profile/Jibiao_Li2d.scf.inp：&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = '2d' ,
verbosity = 'high' ,
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-5 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 12.7712,
nat = 8,
ntyp = 2,
ecutwfc = 49 ,
ecutrho = 410 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = 0.7,
starting_magnetization(2) = -0.1,
assume_isolated = '2D' ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 299,
conv_thr = 1d-11 ,
mixing_beta = 0.3D0 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS alat
1.014208839 -0.000000178 0.000000000
-0.507104574 0.878333623 0.000000000
0.000000000 0.000000000 3.052796800
ATOMIC_SPECIES
Cr 52.00000 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
I 126.90000 I.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
I 0.568229692 0.457354305 0.153465048
I 0.875289930 0.110876783 0.153458511
I 0.221752204 0.764405308 0.153462006
Cr 0.555063001 0.777530121 0.076757518
Cr 0.888393972 0.444199090 0.076757425
I 0.221751445 0.457430896 0.000000000 1 1 0
I 0.875199160 0.764322730 0.000000000 1 1 0
I 0.568308595 0.110874766 0.000000000 1 1 0
K_POINTS automatic
12 12 1 0 0 02d.ph.disp.inp：Phonon dispersions for 2d&inputph
tr2_ph=1.0d-14,
prefix='2d',
outdir='./',
alpha_mix(1)=0.3,
fildyn='2d.disp.dyn',
ldisp=.true.,
nq1=6, nq2=6, nq3=1,
/
_______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
