Dear users.<br>I have problems when I try to run cp calculations on Quantum Espresso 4.3. Below show the input and output files:<br><br>Input<br># Ions + Cell + Electronic dynamics<br><br>&CONTROL<br> title = ' Silicon ',<br>
calculation = 'vc-cp',<br> restart_mode = 'restart',<br> ndr = 52,<br> ndw = 52,<br> nstep = 500,<br> iprint = 10,<br> isave = 100,<br> tstress = .TRUE.,<br> tprnfor = .TRUE.,<br> dt = 8.0d0,<br>
etot_conv_thr = 1.d-9,<br> ekin_conv_thr = 1.d-4,<br> prefix = 'si'<br> pseudo_dir = './'<br> outdir = './'<br>/<br><br>&SYSTEM<br> ibrav = 14,<br> celldm(1) = 10.2,<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 = 8,<br> ntyp = 1,<br> ecutwfc = 16.0,<br> ecfixed = 14.0,<br> qcutz = 14.0,<br> q2sigma = 2.0<br>/<br><br>&ELECTRONS<br>
emass = 400.d0,<br> emass_cutoff = 1.0d0,<br> orthogonalization = 'ortho',<br> electron_dynamics = 'verlet',<br> electron_damping = 0.1,<br> ! electron_velocities = 'zero',<br> electron_temperature = 'not_controlled',<br>
/<br><br>&IONS<br> ion_dynamics = 'verlet',<br> ! ion_velocities = 'zero',<br> ion_temperature = 'not_controlled',<br>/<br><br>&CELL<br> cell_dynamics = 'pr',<br> ! cell_velocities = 'zero',<br>
press = 0.0d0,<br> wmass = 70000.0<br>/<br><br>ATOMIC_SPECIES<br> Si 28.0d0 Si.pz-vbc.UPF<br><br>ATOMIC_POSITIONS (crystal)<br> Si 0.0000 0.0000 0.0000 1 1 1<br> Si 0.5000 0.5000 0.0000 1 1 1<br>
Si 0.0000 0.5000 0.5000 1 1 1<br> Si 0.5000 0.0000 0.5000 1 1 1<br> Si 0.2500 0.2500 0.2500 1 1 1<br> Si 0.7500 0.7500 0.2500 1 1 1<br> Si 0.2500 0.7500 0.7500 1 1 1<br>
Si 0.7500 0.2500 0.7500 1 1 1<br><br>Output<br>Program CP v.4.3 starts on 22Sep2011 at 12: 4:24 <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: Silicon<br>
<br><br> Atomic Pseudopotentials Parameters<br> ----------------------------------<br><br> Reading pseudopotential for specie # 1 from file :<br> ./Si.pz-vbc.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 = 500<br> Print out every 10 MD Steps<br> Reads from unit = 52<br> Writes to unit = 52<br>
MD Simulation time step = 8.00<br> Electronic fictitious mass (emass) = 400.00<br> emass cut-off = 1.00<br><br> Simulation Cell Parameters (from input)<br> external pressure = 0.00 [KBar]<br>
wmass (read from input) = 70000.00 [AU]<br> ibrav = 14<br> alat = 10.20000000<br> a1 = 10.20000000 0.00000000 0.00000000<br> a2 = 0.00000000 10.20000000 0.00000000<br> a3 = 0.00000000 0.00000000 10.20000000<br>
<br> b1 = 0.09803922 0.00000000 0.00000000<br> b2 = 0.00000000 0.09803922 0.00000000<br> b3 = 0.00000000 0.00000000 0.09803922<br> omega = 1061.20800000<br><br> Energy Cut-offs<br>
---------------<br> Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry<br> Gcutwfc = 6.5 , Gcutrho = 13.0 Gcuts = 13.0<br> modified kinetic energy functional, with parameters:<br>
ecutz = 14.0000 ecsig = 2.0000 ecfix = 14.00<br> NOTA BENE: refg, mmx = 0.050000 2560<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 = 32, of States = 16<br> Occupation numbers :<br>
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00<br> 2.00 2.00 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: PERDEW AND ZUNGER <br> Exchange-correlation = SLA PZ NOGX NOGC (1100)<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 24 degrees of freedom<br>
ion dynamics with fricp = 0.0000 and greasp = 1.0000<br> Ionic position (from input)<br> sorted by specie, and converted to real a.u. coordinates<br> Species 1 atoms = 8 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 0.50 (a.u.)<br>
0.000000 0.000000 0.000000<br> 5.100000 5.100000 0.000000<br> 0.000000 5.100000 5.100000<br> 5.100000 0.000000 5.100000<br> 2.550000 2.550000 2.550000<br>
7.650000 7.650000 2.550000<br> 2.550000 7.650000 7.650000<br> 7.650000 2.550000 7.650000<br> Ionic position will be re-read from restart file<br><br> All atoms are allowed to move<br>
Ionic temperature is not controlled<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>
Volume dynamics with newton equations<br> Volume dynamics: the temperature is not controlled<br> Constant PRESSURE Molecular dynamics:<br> External pressure (GPa) = 0.00<br> Volume mass = 70000.00<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 10.2000 0.0000 0.0000 1.0000 0.0000 0.0000<br> 2 0.0000 10.2000 0.0000 0.0000 1.0000 0.0000<br> 3 0.0000 0.0000 10.2000 0.0000 0.0000 1.0000<br>
<br> Stick Mesh<br> ----------<br> nst = 259, nstw = 69, nsts = 259<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 517 137 517 9093 1189 9093<br> max 517 137 517 9093 1189 9093<br> 517 137 517 9093 1189 9093<br><br><br> Real Mesh<br> ---------<br> Global Dimensions Local Dimensions Processor Grid<br>
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.<br> 25 25 25 25 25 25 1 1 1<br> Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 25<br> Local number of cell to store the grid ( nrxx ) = 15625<br>
Number of x-y planes for each processors: <br> nr3l = 25<br><br> Smooth Real Mesh<br> ----------------<br> Global Dimensions Local Dimensions Processor Grid<br> .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.<br>
25 25 25 25 25 25 1 1 1<br> Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 25<br> Local number of cell to store the grid ( nrxx ) = 15625<br> Number of x-y planes for each processors: <br>
nr3sl = 25<br><br> Reciprocal Space Mesh<br> ---------------------<br> Large Mesh<br> Global(ngm_g) MinLocal MaxLocal Average<br> 4547 4547 4547 4547.00<br>
Smooth Mesh<br> Global(ngms_g) MinLocal MaxLocal Average<br> 4547 4547 4547 4547.00<br> Wave function Mesh<br> Global(ngw_g) MinLocal MaxLocal Average<br>
595 595 595 595.00<br><br><br> System geometry initialization<br> ------------------------------<br><br> Scaled positions from standard input<br> Si 0.000000E+00 0.000000E+00 0.000000E+00<br>
Si 0.500000E+00 0.500000E+00 0.000000E+00<br> Si 0.000000E+00 0.500000E+00 0.500000E+00<br> Si 0.500000E+00 0.000000E+00 0.500000E+00<br> Si 0.250000E+00 0.250000E+00 0.250000E+00<br> Si 0.750000E+00 0.750000E+00 0.250000E+00<br>
Si 0.250000E+00 0.750000E+00 0.750000E+00<br> Si 0.750000E+00 0.250000E+00 0.750000E+00<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from cp_read_cell : error # 2<br>
cannot open restart file for reading: .//si_52.save/data-file.xml<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>STOP 2<br><br>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?<br>
<br><br>Thanks for your colaboration.<br><br>Luis A. Leon.<br>