Dear users.<br>Here I describe other example with error when I use cp.x command.<br><br>Input<br># Electronic + Ionic Dynamic + NOSE thermostat on ions<br><br>&CONTROL<br> title = ' Water Molecule ',<br> calculation = 'cp',<br>
ndr = 52,<br> ndw = 52,<br> nstep = 400,<br> iprint = 10,<br> isave = 100,<br> tstress = .TRUE.,<br> tprnfor = .TRUE.,<br> dt = 4.0d0,<br> etot_conv_thr = 1.d-9,<br> ekin_conv_thr = 1.d-4,<br> prefix = 'h2o_mol'<br>
pseudo_dir = './'<br> outdir = './'<br>/<br><br>&SYSTEM<br> ibrav = 14,<br> celldm(1) = 10.0,<br> celldm(2) = 1.0,<br> celldm(3) = 1.0,<br> celldm(4) = 0.0,<br> celldm(5) = 0.0,<br> celldm(6) = 0.0,<br>
nat = 3,<br> ntyp = 2,<br> ecutwfc = 70.0,<br>/<br><br>&ELECTRONS<br> emass = 300.d0,<br> emass_cutoff = 2.5d0,<br> orthogonalization = 'ortho',<br> electron_dynamics = 'verlet',<br> electron_velocities = 'zero',<br>
/<br><br>&IONS<br> ion_dynamics = 'verlet',<br> ion_temperature = 'nose',<br> ion_velocities='zero'<br> tempw = 43.0,<br> fnosep = 70<br>/<br><br><br>ATOMIC_SPECIES<br> O 16.0d0 O.BLYP.UPF<br>
H 1.00d0 H.fpmd.UPF<br><br>ATOMIC_POSITIONS (bohr)<br> O 5.0099 5.0099 5.0000 0 0 0<br> H 6.8325 4.7757 4.9999 1 1 1<br> H 4.7757 6.8325 4.9998 1 1 1<br><br>Output<br> Program CP v.4.3 starts on 22Sep2011 at 12:47: 6 <br>
<br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
Waiting for input...<br><br> Job Title: Water Molecule<br><br><br> Atomic Pseudopotentials Parameters<br> ----------------------------------<br><br> Reading pseudopotential for specie # 1 from file :<br> ./O.BLYP.UPF<br>
file type is 20: UPF<br><br> Reading pseudopotential for specie # 2 from file :<br> ./H.fpmd.UPF<br> file type is 20: UPF<br><br><br> Main Simulation Parameters (from input)<br> ---------------------------------------<br>
Restart Mode = 1 restart <br> Number of MD Steps = 400<br> Print out every 10 MD Steps<br> Reads from unit = 52<br> Writes to unit = 52<br> MD Simulation time step = 4.00<br>
Electronic fictitious mass (emass) = 300.00<br> emass cut-off = 2.50<br><br> Simulation Cell Parameters (from input)<br> external pressure = 0.00 [KBar]<br> wmass (calculated) = 2493.41 [AU]<br>
ibrav = 14<br> alat = 10.00000000<br> a1 = 10.00000000 0.00000000 0.00000000<br> a2 = 0.00000000 10.00000000 0.00000000<br> a3 = 0.00000000 0.00000000 10.00000000<br><br>
b1 = 0.10000000 0.00000000 0.00000000<br> b2 = 0.00000000 0.10000000 0.00000000<br> b3 = 0.00000000 0.00000000 0.10000000<br> omega = 1000.00000000<br><br> Energy Cut-offs<br>
---------------<br> Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry<br> Gcutwfc = 13.3 , Gcutrho = 26.6 Gcuts = 26.6<br> NOTA BENE: refg, mmx = 0.050000 11200<br> Eigenvalues calculated without the kinetic term contribution<br>
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20<br> Electron dynamics with newton equations<br> Electron dynamics : the temperature is not controlled<br><br> Electronic states<br> -----------------<br>
Number of Electron = 8, of States = 4<br> Occupation numbers :<br> 2.00 2.00 2.00 2.00<br><br><br> Exchange and correlations functionals<br> -------------------------------------<br> Using Local Density Approximation with<br>
Exchange functional: SLATER <br> Correlation functional: LEE, YANG, AND PARR <br> Using Generalized Gradient Corrections with<br>
Exchange functional: BECKE <br> Correlation functional: PERDEW AND WANG <br> Exchange-correlation = BLYP (1313)<br>
EXX-fraction = 0.00<br><br><br> Ions Simulation Parameters<br> --------------------------<br> Ions are allowed to move<br> Ions dynamics with newton equations<br> the temperature is computed for 6 degrees of freedom<br>
ion dynamics with fricp = 0.0000 and greasp = 1.0000<br> Zero initial momentum for ions<br> Ionic position (from input)<br> sorted by specie, and converted to real a.u. coordinates<br> Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)<br>
5.009900 5.009900 5.000000<br> Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)<br> 6.832500 4.775700 4.999900<br> 4.775700 6.832500 4.999800<br>
Ionic position will be re-read from restart file<br><br> NOT all atoms are allowed to move <br> indx ..x.. ..y.. ..z..<br> 1 F F F<br> Ionic temperature control via nose thermostat<br><br><br> ion dynamics with nose` temperature control:<br>
temperature required = 43.00000 (kelvin) <br> NH chain length = 1<br> active degrees of freedom = 6<br> time steps per nose osc. = 147<br><br><br> nose` frequency(es) = 70.000<br>
<br><br> the requested type of NH chains is 0<br> total number of thermostats used 1 0 0<br> ionic degrees of freedom for each chain 9<br><br><br> nose` mass(es) for chain 1 = 14.437<br><br><br>
atom i (in sorted order) is assigned to this thermostat :<br> 1 1 1<br><br><br> Cell Dynamics Parameters (from STDIN)<br> -------------------------------------<br> internal stress tensor calculated<br> Starting cell generated from CELLDM<br>
Cell parameters will be re-read from restart file<br> Constant VOLUME Molecular dynamics<br> cell parameters are not allowed to move<br><br> Verbosity: iprsta = 1<br><br><br><br> Simulation dimensions initialization<br>
------------------------------------<br><br> unit vectors of full simulation cell<br> in real space: in reciprocal space (units 2pi/alat):<br> 1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000<br>
2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000<br> 3 0.0000 0.0000 10.0000 0.0000 0.0000 1.0000<br><br> Stick Mesh<br> ----------<br> nst = 1117, nstw = 277, nsts = 1117<br>
<a href="http://n.st">n.st</a> n.stw n.sts n.g <a href="http://n.gw">n.gw</a> <a href="http://n.gs">n.gs</a><br> min 2233 553 2233 79117 9843 79117<br> max 2233 553 2233 79117 9843 79117<br>
2233 553 2233 79117 9843 79117<br><br><br> Real Mesh<br> ---------<br> Global Dimensions Local Dimensions Processor Grid<br> .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.<br> 54 54 54 54 54 54 1 1 1<br>
Array leading dimensions ( nr1x, nr2x, nr3x ) = 54 54 54<br> Local number of cell to store the grid ( nrxx ) = 157464<br> Number of x-y planes for each processors: <br> nr3l = 54<br><br> Smooth Real Mesh<br>
----------------<br> Global Dimensions Local Dimensions Processor Grid<br> .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.<br> 54 54 54 54 54 54 1 1 1<br> Array leading dimensions ( nr1x, nr2x, nr3x ) = 54 54 54<br>
Local number of cell to store the grid ( nrxx ) = 157464<br> Number of x-y planes for each processors: <br> nr3sl = 54<br><br> Reciprocal Space Mesh<br> ---------------------<br> Large Mesh<br> Global(ngm_g) MinLocal MaxLocal Average<br>
39559 39559 39559 39559.00<br> Smooth Mesh<br> Global(ngms_g) MinLocal MaxLocal Average<br> 39559 39559 39559 39559.00<br> Wave function Mesh<br>
Global(ngw_g) MinLocal MaxLocal Average<br> 4922 4922 4922 4922.00<br><br><br> System geometry initialization<br> ------------------------------<br><br> Scaled positions from standard input<br>
O 0.500990E+00 0.500990E+00 0.500000E+00<br> H 0.683250E+00 0.477570E+00 0.499990E+00<br> H 0.477570E+00 0.683250E+00 0.499980E+00<br><br> Position components with 0 are kept fixed<br> ia x y z <br>
1 0 0 0<br> 2 1 1 1<br> 3 1 1 1<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from cp_read_cell : error # 1<br> cannot open restart file for reading: .//h2o_mol_52.save/data-file.xml<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>STOP 2<br><br><br>Thanks for your attention.<br><br><br>Luis A. Leon.<br> <br>