[QE-users] an error using cppp.x

[Lu Hailin]

Dear all,
I am trying to use the cppp.x  code in version QE-6.3 to extract data from the CP restart and CP trajectory files,but a unknown error has occured.  Data-file-schema.xml as the  outfile of cp.x was put into tempdir,otherwise,the crash shows an error  that the file cannot be opened.

I have attached my concerned file below.Any help would be appreciated!


INPUT to cp.x:

       &control
          title = ' Water Molecule ',
          calculation = 'cp',
          restart_mode = 'from_scratch',
          ndr = 51, ndw = 51, nstep = 50, iprint = 10,
          isave = 100,
          tstress = .TRUE.,
          tprnfor = .TRUE.,
          dt = 5.0d0,
         etot_conv_thr = 1.d-9,
         ekin_conv_thr = 1.d-4,
         prefix = 'h2o_mol'
         pseudo_dir='/public/home/pseudo/',
         outdir='/public/home/h2o.text/tempdir/',
 /
     &system ibrav = 14,
         celldm(1) = 12.0, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0,
         nat = 3, ntyp = 2, nbnd = 4,
         ecutwfc = 80.0,
         input_dft = 'BLYP'
 /
     &electrons emass = 400.d0,
        emass_cutoff = 2.5d0,
       orthogonalization = 'ortho',
       ortho_eps = 5.d-8,
       ortho_max = 15,
       electron_dynamics = 'sd',
 /
    &ions ion_dynamics = 'none',
       ion_radius(1) = 0.8d0,
       ion_radius(2) = 0.8d0,
 /
   &cell
      cell_dynamics = 'none',
      press = 0.0d0,
 /
  ATOMIC_SPECIES
     O 16.0d0 O.blyp-mt.UPF
     H 1.00d0 H.blyp-vbc.UPF


  ATOMIC_POSITIONS (bohr)
     O 0.0099 0.0099 0.0000 0 0 0
     H 1.8325 -0.2243 -0.0001 1 1 1
     H -0.2243 1.8325 0.0002 1 1 1
------
INPUT to cppp.x:


   &inputpp
       prefix = 'h2o_mol',
       outdir='/public/home/h2o.text/tempdir/',
       filout = 'h2o_mol_dens',
       output='xsf',
       ndr=51,
       lcharge=.TRUE.,
     /


------
   THE CRASH OF cppp.x
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from  cppp  : error #         1
      Cannot open file /public/home/h2o.text/tempdir//h2o_mol_51.save//data-file.xml
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Thank you!
Best regards,



------

LU Hailin, Graduate Student

State Key Laboratory of Mechanical Transmission, Chongqing University



Chongqing 400044, China



Email: 415005271 at qq.com

Tel: (+86) 18362360286
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