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Dear Members, <br><br>Would be thankful if somebody can have a look on the problem. I am using QE 5.1. I am encountering ''Error in routine pw_readfile (1): error opening xml data file'' on executing below input file. I want to apply U = 2 eV only on p-orbital of oxygen atom. Kindly have a look whether I have incorporated my need in the input file as below or suggest correction.<br>    <br>    lda_plus_u = .true.<br>    Hubbard_U(2) = 2.0d0<br>    lda_plus_u_kind=1<br>    Hubbard_J(1,2) = 0<br>  <br><br>Best wishes<br>Masood<br>UNIST, Korea<br><br>&control<br>    calculation='nscf'<br>    restart_mode='from_scratch'<br>    pseudo_dir = '/share/QE_pseudo'<br>    outdir='./'<br>    prefix='OH-GraphAne'<br>!   forc_conv_thr=1.0D-4<br>!   dt = 20<br>!   tefield = .true.<br>!   nstep=3000<br>/<br> &system<br>    ibrav=  0<br>    nat=  20,  ntyp= 3<br>    ecutwfc =60.0<br>    occupations='smearing'<br>    degauss=0.002<br>    lda_plus_u = .true.<br>    Hubbard_U(2) = 2.0d0<br>    lda_plus_u_kind=1<br>    Hubbard_J(1,2) = 0<br>!   tot_charge=-1<br>!   lsdvep=.true.<br>!   ep_freq=0.12566<br>!   edir=3<br>!   eamp=-0.020<br>!   emaxpos=0.99<br> /<br>  &electrons<br>!   scf_must_converge = .false.<br>    mixing_mode='plain'<br>! /<br>! &ions<br>!    ion_dynamics = 'damp'<br>!   ion_temperature='not_controlled'<br> /<br>CELL_PARAMETERS {angstrom}<br>  7.3561100000000000   0.0000000000000000   0.000<br>  -3.6780550000000000   6.3705781327000000   0.000<br>  0.0000000000000000  
 0.0000000000000000  15.000<br>ATOMIC_SPECIES<br>C  12.0111 C.pw-mt_fhi.UPF<br>O  15.9994 O.pw-mt_fhi.UPF<br>H  1.0079 H.pw-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C        3.520526836      3.774100686      1.975651100<br>C        4.747618178      1.651077195      1.977579726<br>C        4.747531198      3.066651417      1.977299772<br>C       -1.381446051      3.774085956      1.974816341<br>C        5.974649811      0.943628031      1.976124248<br>C        3.521185918      5.189703988      1.976668370<br>C        2.295339325      5.897811931      1.976422613<br>C       -0.155941397      1.651646908      1.979043444<br>C       -0.155662534      3.066673911      1.977243300<br>C        2.294741291      3.066684582      1.980783850<br>C        1.069352360      3.774499551      1.976512993<br>C        1.069493260      0.943073480      1.978965667<br>C       -1.382335792      5.189680407      1.976380320<br>C   
     3.520410375      0.943593557      1.976117805<br>C       -2.608544679      5.899277376      1.975451036<br>C       -0.156361824      5.897728650      1.975985555<br>C        2.295229338      1.651343689      1.980620440<br>C        1.069402515      5.189065911      1.973089091<br>O        1.130936733      2.650369508      4.351512354<br>H        1.240587220      2.588215613      5.315539607<br>K_POINTS {automatic}<br>  3 3 1 0 0 0<br><br>
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