[QE-users] read errors of phonon calcuations
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Apr 18 09:08:26 CEST 2019
1. Please compress text files before sending them
2. you sent an input file for a scf calculation and an xml data file for a
variable-cell optimization
On Thu, Apr 18, 2019 at 8:58 AM Jibiao Li <jibiaoli at foxmail.com> wrote:
>
> Hi Pietro,
>
> Please take a look at the data-schema-file.xml as attatched. I don't know
> if there is any problem in the file.
>
> By the way, I am using intel fortran compiler (composer_xe_2015.1.133).
> ------------------
> *Dr. Jibiao Li, Lecturer*
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at foxmail.com <jibiaoli at foxmail.com>, jibiao.li at hotmail.com
> <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
>
>
>
> ------------------ Original ------------------
> *From: * "Pietro Delugas"<pdelugas at sissa.it>;
> *Date: * Wed, Apr 17, 2019 04:33 PM
> *To: * "Quantum Espresso users Forum"<users at lists.quantum-espresso.org>;
> *Subject: * Re: [QE-users] read errors of phonon calcuations
>
> 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 <jibiaoli at foxmail.com> 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 22:16:37
> 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);
> "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/quote
> Parallel version (MPI), running on 18 processors
> MPI processes distributed on 1 nodes
> R & G space division: proc/nbgrp/npool/nimage = 18
> Reading 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, Lecturer*
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at foxmail.com <jibiaoli at foxmail.com>, jibiao.li at hotmail.com
> <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
>
> 2d.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 0
>
> 2d.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,
> /
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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