[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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