[QE-users] read errors of phonon calcuations

[Jibiao Li]

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, jibiao.li at hotmail.com
Homepage: 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, jibiao.li at hotmail.com
Homepage: 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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