[Pw_forum] from cp_read_cell : error # 2

Luis Antonio Leon Martinez luleon13 at gmail.com
Thu Sep 22 19:13:19 CEST 2011


Dear users.
I have problems when I try to run cp calculations on Quantum Espresso 4.3.
Below show the input and output files:

Input
# Ions + Cell + Electronic dynamics

&CONTROL
  title = ' Silicon ',
  calculation = 'vc-cp',
  restart_mode = 'restart',
  ndr = 52,
  ndw = 52,
  nstep  = 500,
  iprint = 10,
  isave  = 100,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  dt    = 8.0d0,
  etot_conv_thr = 1.d-9,
  ekin_conv_thr = 1.d-4,
  prefix = 'si'
  pseudo_dir = './'
  outdir = './'
/

&SYSTEM
  ibrav = 14,
  celldm(1) = 10.2,
  celldm(2) = 1.0,
  celldm(3) = 1.0,
  celldm(4) = 0.0,
  celldm(5) = 0.0,
  celldm(6) = 0.0,
  nat  = 8,
  ntyp = 1,
  ecutwfc = 16.0,
  ecfixed = 14.0,
  qcutz   = 14.0,
  q2sigma =  2.0
/

&ELECTRONS
  emass = 400.d0,
  emass_cutoff = 1.0d0,
  orthogonalization = 'ortho',
  electron_dynamics = 'verlet',
  electron_damping = 0.1,
  ! electron_velocities = 'zero',
  electron_temperature = 'not_controlled',
/

&IONS
  ion_dynamics = 'verlet',
  ! ion_velocities = 'zero',
  ion_temperature = 'not_controlled',
/

&CELL
  cell_dynamics = 'pr',
  ! cell_velocities = 'zero',
  press = 0.0d0,
  wmass = 70000.0
/

ATOMIC_SPECIES
 Si 28.0d0  Si.pz-vbc.UPF

ATOMIC_POSITIONS (crystal)
   Si     0.0000   0.0000    0.0000  1 1 1
   Si     0.5000   0.5000    0.0000  1 1 1
   Si     0.0000   0.5000    0.5000  1 1 1
   Si     0.5000   0.0000    0.5000  1 1 1
   Si     0.2500   0.2500    0.2500  1 1 1
   Si     0.7500   0.7500    0.2500  1 1 1
   Si     0.2500   0.7500    0.7500  1 1 1
   Si     0.7500   0.2500    0.7500  1 1 1

Output
Program CP v.4.3           starts on 22Sep2011 at 12: 4:24

     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:  Silicon


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

   Reading pseudopotential for specie #  1 from file :
   ./Si.pz-vbc.UPF
   file type is 20: UPF


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =       1   restart
   Number of MD Steps =     500
   Print out every           10 MD Steps
   Reads from unit    =      52
   Writes to unit     =      52
   MD Simulation time step            =       8.00
   Electronic fictitious mass (emass) =     400.00
   emass cut-off                      =       1.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (read from input) =        70000.00 [AU]
   ibrav =   14
   alat  =    10.20000000
   a1    =    10.20000000    0.00000000    0.00000000
   a2    =     0.00000000   10.20000000    0.00000000
   a3    =     0.00000000    0.00000000   10.20000000

   b1    =     0.09803922    0.00000000    0.00000000
   b2    =     0.00000000    0.09803922    0.00000000
   b3    =     0.00000000    0.00000000    0.09803922
   omega =    1061.20800000

   Energy Cut-offs
   ---------------
   Ecutwfc =   16.0 Ry,      Ecutrho =   64.0 Ry,      Ecuts =   64.0 Ry
   Gcutwfc =    6.5     ,    Gcutrho =   13.0          Gcuts =   13.0
   modified kinetic energy functional, with parameters:
   ecutz =  14.0000  ecsig =  2.0000  ecfix =  14.00
   NOTA BENE: refg, mmx =   0.050000  2560
   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 =    32, of States =    16
   Occupation numbers :
   2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
   2.00 2.00 2.00 2.00 2.00 2.00


   Exchange and correlations functionals
   -------------------------------------
   Using Local Density Approximation with
     Exchange functional:
SLATER
     Correlation functional: PERDEW AND
ZUNGER
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


   Ions Simulation Parameters
   --------------------------
   Ions are allowed to move
   Ions dynamics with newton equations
   the temperature is computed for    24 degrees of freedom
   ion dynamics with fricp =  0.0000 and greasp =  1.0000
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =    8 mass =     51040.88 (a.u.),        28.00 (amu)
rcmax =   0.50 (a.u.)
        0.000000     0.000000     0.000000
        5.100000     5.100000     0.000000
        0.000000     5.100000     5.100000
        5.100000     0.000000     5.100000
        2.550000     2.550000     2.550000
        7.650000     7.650000     2.550000
        2.550000     7.650000     7.650000
        7.650000     2.550000     7.650000
   Ionic position will be re-read from restart file

   All atoms are allowed to move
   Ionic temperature is not controlled


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   internal stress tensor calculated
   Starting cell generated from CELLDM
   Cell parameters will be re-read from restart file
   Volume dynamics with newton equations
   Volume dynamics: the temperature is not controlled
   Constant PRESSURE Molecular dynamics:
   External pressure (GPa) =        0.00
   Volume mass             =    70000.00

   Verbosity: iprsta =  1



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

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units
2pi/alat):
   1    10.2000    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   10.2000    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   10.2000              0.0000    0.0000    1.0000

   Stick Mesh
   ----------
   nst =   259,  nstw =    69, nsts =   259
               n.st   n.stw   n.sts    n.g    n.gw   n.gs
   min         517     137     517    9093    1189    9093
   max         517     137     517    9093    1189    9093
        517     137     517    9093    1189    9093


   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    25    25    25      25    25    25       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     25    25    25
   Local number of cell to store the grid ( nrxx ) =      15625
   Number of x-y planes for each processors:
   nr3l =    25

   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    25    25    25      25    25    25       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     25    25    25
   Local number of cell to store the grid ( nrxx ) =      15625
   Number of x-y planes for each processors:
   nr3sl =    25

   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
           4547           4547           4547        4547.00
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
           4547           4547           4547        4547.00
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
            595            595            595         595.00


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

   Scaled positions from standard input
   Si   0.000000E+00  0.000000E+00  0.000000E+00
   Si   0.500000E+00  0.500000E+00  0.000000E+00
   Si   0.000000E+00  0.500000E+00  0.500000E+00
   Si   0.500000E+00  0.000000E+00  0.500000E+00
   Si   0.250000E+00  0.250000E+00  0.250000E+00
   Si   0.750000E+00  0.750000E+00  0.250000E+00
   Si   0.250000E+00  0.750000E+00  0.750000E+00
   Si   0.750000E+00  0.250000E+00  0.750000E+00

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cp_read_cell : error #         2
     cannot open restart file for reading: .//si_52.save/data-file.xml
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
STOP 2

Now, I want to know if you you have a list of errors showed in this program,
for instance, error # 1, error # 2, and so on. This is an example proposed
in a tutorial. What can I do?


Thanks for your colaboration.

Luis A. Leon.
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