[Pw_forum] Other example with cpx problem on qe-43

Luis Antonio Leon Martinez luleon13 at gmail.com
Thu Sep 22 19:52:51 CEST 2011


Dear users.
Here I describe other example with error when I use cp.x command.

Input
# Electronic + Ionic Dynamic + NOSE thermostat on ions

&CONTROL
  title = ' Water Molecule ',
  calculation = 'cp',
  ndr = 52,
  ndw = 52,
  nstep  = 400,
  iprint = 10,
  isave  = 100,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 4.0d0,
  etot_conv_thr = 1.d-9,
  ekin_conv_thr = 1.d-4,
  prefix = 'h2o_mol'
  pseudo_dir = './'
  outdir = './'
/

&SYSTEM
  ibrav = 14,
  celldm(1) = 10.0,
  celldm(2) = 1.0,
  celldm(3) = 1.0,
  celldm(4) = 0.0,
  celldm(5) = 0.0,
  celldm(6) = 0.0,
  nat  = 3,
  ntyp = 2,
  ecutwfc = 70.0,
/

&ELECTRONS
  emass = 300.d0,
  emass_cutoff = 2.5d0,
  orthogonalization = 'ortho',
  electron_dynamics = 'verlet',
  electron_velocities = 'zero',
/

&IONS
  ion_dynamics = 'verlet',
  ion_temperature = 'nose',
  ion_velocities='zero'
  tempw = 43.0,
  fnosep = 70
/


ATOMIC_SPECIES
 O 16.0d0 O.BLYP.UPF
 H 1.00d0 H.fpmd.UPF

ATOMIC_POSITIONS (bohr)
   O     5.0099    5.0099    5.0000  0 0 0
   H     6.8325    4.7757    4.9999  1 1 1
   H     4.7757    6.8325    4.9998  1 1 1

Output
     Program CP v.4.3           starts on 22Sep2011 at 12:47: 6

     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);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
     Waiting for input...

   Job Title:  Water Molecule


   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   ./O.BLYP.UPF
   file type is 20: UPF

   Reading pseudopotential for specie #  2 from file :
   ./H.fpmd.UPF
   file type is 20: UPF


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =       1   restart
   Number of MD Steps =     400
   Print out every           10 MD Steps
   Reads from unit    =      52
   Writes to unit     =      52
   MD Simulation time step            =       4.00
   Electronic fictitious mass (emass) =     300.00
   emass cut-off                      =       2.50

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =         2493.41 [AU]
   ibrav =   14
   alat  =    10.00000000
   a1    =    10.00000000    0.00000000    0.00000000
   a2    =     0.00000000   10.00000000    0.00000000
   a3    =     0.00000000    0.00000000   10.00000000

   b1    =     0.10000000    0.00000000    0.00000000
   b2    =     0.00000000    0.10000000    0.00000000
   b3    =     0.00000000    0.00000000    0.10000000
   omega =    1000.00000000

   Energy Cut-offs
   ---------------
   Ecutwfc =   70.0 Ry,      Ecutrho =  280.0 Ry,      Ecuts =  280.0 Ry
   Gcutwfc =   13.3     ,    Gcutrho =   26.6          Gcuts =   26.6
   NOTA BENE: refg, mmx =   0.050000 11200
   Eigenvalues calculated without the kinetic term contribution
   Orthog. with lagrange multipliers : eps =   0.10E-07,  max =  20
   Electron dynamics with newton equations
   Electron dynamics : the temperature is not controlled

   Electronic states
   -----------------
   Number of Electron =     8, of States =     4
   Occupation numbers :
   2.00 2.00 2.00 2.00


   Exchange and correlations functionals
   -------------------------------------
   Using Local Density Approximation with
     Exchange functional:
SLATER
     Correlation functional: LEE, YANG, AND
PARR
   Using Generalized Gradient Corrections with
     Exchange functional:
BECKE
     Correlation functional: PERDEW AND
WANG
     Exchange-correlation      =     BLYP (1313)
     EXX-fraction              =        0.00


   Ions Simulation Parameters
   --------------------------
   Ions are allowed to move
   Ions dynamics with newton equations
   the temperature is computed for     6 degrees of freedom
   ion dynamics with fricp =  0.0000 and greasp =  1.0000
   Zero initial momentum for ions
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    1 mass =     29166.22 (a.u.),        16.00 (amu)
rcmax =   0.50 (a.u.)
        5.009900     5.009900     5.000000
   Species   2 atoms =    2 mass =      1822.89 (a.u.),         1.00 (amu)
rcmax =   0.50 (a.u.)
        6.832500     4.775700     4.999900
        4.775700     6.832500     4.999800
   Ionic position will be re-read from restart file

   NOT all atoms are allowed to move
    indx  ..x.. ..y.. ..z..
      1     F     F     F
   Ionic temperature control via nose thermostat


   ion dynamics with nose` temperature control:
   temperature required      =   43.00000 (kelvin)
   NH chain length           =   1
   active degrees of freedom =   6
   time steps per nose osc.  =   147


   nose` frequency(es)       =      70.000


   the requested type of NH chains is     0
   total number of thermostats used     1 0 0
   ionic degrees of freedom for each chain    9


   nose` mass(es) for chain    1 =      14.437


   atom i (in sorted order) is assigned to this thermostat :
   1   1   1


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   internal stress tensor calculated
   Starting cell generated from CELLDM
   Cell parameters will be re-read from restart file
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iprsta =  1



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units
2pi/alat):
   1    10.0000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   10.0000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   10.0000              0.0000    0.0000    1.0000

   Stick Mesh
   ----------
   nst =  1117,  nstw =   277, nsts =  1117
               n.st   n.stw   n.sts    n.g    n.gw   n.gs
   min        2233     553    2233   79117    9843   79117
   max        2233     553    2233   79117    9843   79117
       2233     553    2233   79117    9843   79117


   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    54       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =     157464
   Number of x-y planes for each processors:
   nr3l =    54

   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    54       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =     157464
   Number of x-y planes for each processors:
   nr3sl =    54

   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
          39559          39559          39559       39559.00
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
          39559          39559          39559       39559.00
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
           4922           4922           4922        4922.00


   System geometry initialization
   ------------------------------

   Scaled positions from standard input
   O    0.500990E+00  0.500990E+00  0.500000E+00
   H    0.683250E+00  0.477570E+00  0.499990E+00
   H    0.477570E+00  0.683250E+00  0.499980E+00

   Position components with 0 are kept fixed
     ia  x  y  z
      1  0  0  0
      2  1  1  1
      3  1  1  1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cp_read_cell : error #         1
     cannot open restart file for reading: .//h2o_mol_52.save/data-file.xml
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
STOP 2


Thanks for your attention.


Luis A. Leon.
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