[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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