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 <[email protected]> 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: [email protected] <[email protected]>, [email protected] > <[email protected]>* > *Homepage: https://www.researchgate.net/profile/Jibiao_Li > <https://www.researchgate.net/profile/Jibiao_Li>* > > > > ------------------ Original ------------------ > *From: * "Pietro Delugas"<[email protected]>; > *Date: * Wed, Apr 17, 2019 04:33 PM > *To: * "Quantum Espresso users Forum"<[email protected]>; > *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 <[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 22:16:37 > 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: [email protected] <[email protected]>, [email protected] > <[email protected]>* > *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, > / > > > _______________________________________________ > 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 -- 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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