Hi,<div><br></div><div>I have prepared input file for strained Graphene Nanoribbon, I am to get it relaxed. But I receive the following error: </div><div><br></div><div><b>from davcio : error # 10error while writing to file</b></div>
<div><b><br></b></div><div>I am using an orthorombic supercell with periodicity of the ribbon in z direction. I have tried to make sure the error is not because of some negligence in setting the output directory. I believe I need to input celldm() with proper values, being new to QE, i am trying to install XCrysden as well to figure out that part, but I was wondering if anyone can suggest the error in the file or possibly suggest the values of celldm that I should used. </div>
<div><br></div><div>The input file is</div><div> </div><div><br></div><div><div>&control</div><div> calculation = 'relax'</div><div> restart_mode = 'from_scratch'</div><div> pseudo_dir = '/home/s/schandratre/Espresso/pseudo'</div>
<div> outdir = '/home/s/schandratre/Espresso/strained74'</div><div><br></div><div> /</div><div> &system</div><div> </div><div> ibrav = 8</div><div> a = 10.000000</div><div> b = 27.903500</div><div>
c = 17.391306</div><div><br></div><div>nat=128</div><div>ntyp=2</div><div>ecutwfc=50.0</div><div>ecutrho = 450.0</div><div>occupations = 'smearing'</div><div>degauss=0.02</div><div>smearing = 'gaussian',</div>
<div> /</div><div> &electrons</div><div> conv_thr = 1.0d-6,</div><div> mixing_beta=0.3,</div><div> /</div><div>&ions</div><div>ion_dynamics='damp'</div><div>pot_extrapolation='second_order'</div>
<div>wfc_extrapolation='second_order'</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>C 12.0000 C.pz-rrkjus.UPF</div><div>H 1.00000 H.pz-rrkjus.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div>
<div> C 5.000000e+00 5.953494e+00 2.898550e+00</div><div> C 5.000000e+00 7.183995e+00 3.623188e+00</div><div> C 5.000000e+00 5.953494e+00 1.449275e+00</div><div> C 5.000000e+00 8.414496e+00 2.898550e+00</div>
<div> C 5.000000e+00 9.644997e+00 3.623188e+00</div><div> C 5.000000e+00 7.183995e+00 7.246375e-01</div><div> C 5.000000e+00 8.414496e+00 1.449275e+00</div><div> C 5.000000e+00 1.087550e+01 2.898550e+00</div>
<div> C 5.000000e+00 1.210600e+01 3.623188e+00</div><div> C 5.000000e+00 9.644997e+00 7.246375e-01</div><div> C 5.000000e+00 1.087550e+01 1.449275e+00</div><div> C 5.000000e+00 1.333650e+01 2.898550e+00</div>
<div> C 5.000000e+00 1.456700e+01 3.623188e+00</div><div> C 5.000000e+00 1.210600e+01 7.246375e-01</div><div> C 5.000000e+00 1.333650e+01 1.449275e+00</div><div> C 5.000000e+00 1.579750e+01 2.898550e+00</div>
<div> C 5.000000e+00 1.702800e+01 3.623188e+00</div><div> C 5.000000e+00 1.456700e+01 7.246375e-01</div><div> C 5.000000e+00 1.579750e+01 1.449275e+00</div><div> C 5.000000e+00 1.825850e+01 2.898550e+00</div>
<div> C 5.000000e+00 1.948900e+01 3.623188e+00</div><div> C 5.000000e+00 1.702800e+01 7.246375e-01</div><div> C 5.000000e+00 1.825850e+01 1.449275e+00</div><div> C 5.000000e+00 2.071950e+01 2.898550e+00</div>
<div> C 5.000000e+00 2.195001e+01 3.623188e+00</div><div> C 5.000000e+00 1.948900e+01 7.246375e-01</div><div> C 5.000000e+00 2.071950e+01 1.449275e+00</div><div> C 5.000000e+00 2.195001e+01 7.246375e-01</div>
<div> H 5.000000e+00 5.000000e+00 3.460059e+00</div><div> H 5.000000e+00 5.000000e+00 8.877659e-01</div><div> H 5.000000e+00 2.290350e+01 3.061678e+00</div><div> H 5.000000e+00 2.290350e+01 1.286147e+00</div>
<div> C 5.000000e+00 5.953494e+00 7.246375e+00</div><div> C 5.000000e+00 7.183995e+00 7.971013e+00</div><div> C 5.000000e+00 5.953494e+00 5.797100e+00</div><div> C 5.000000e+00 8.414496e+00 7.246375e+00</div>
<div> C 5.000000e+00 9.644997e+00 7.971013e+00</div><div> C 5.000000e+00 7.183995e+00 5.072463e+00</div><div> C 5.000000e+00 8.414496e+00 5.797100e+00</div><div> C 5.000000e+00 1.087550e+01 7.246375e+00</div>
<div> C 5.000000e+00 1.210600e+01 7.971013e+00</div><div> C 5.000000e+00 9.644997e+00 5.072463e+00</div><div> C 5.000000e+00 1.087550e+01 5.797100e+00</div><div> C 5.000000e+00 1.333650e+01 7.246375e+00</div>
<div> C 5.000000e+00 1.456700e+01 7.971013e+00</div><div> C 5.000000e+00 1.210600e+01 5.072463e+00</div><div> C 5.000000e+00 1.333650e+01 5.797100e+00</div><div> C 5.000000e+00 1.579750e+01 7.246375e+00</div>
<div> C 5.000000e+00 1.702800e+01 7.971013e+00</div><div> C 5.000000e+00 1.456700e+01 5.072463e+00</div><div> C 5.000000e+00 1.579750e+01 5.797100e+00</div><div> C 5.000000e+00 1.825850e+01 7.246375e+00</div>
<div> C 5.000000e+00 1.948900e+01 7.971013e+00</div><div> C 5.000000e+00 1.702800e+01 5.072463e+00</div><div> C 5.000000e+00 1.825850e+01 5.797100e+00</div><div> C 5.000000e+00 2.071950e+01 7.246375e+00</div>
<div> C 5.000000e+00 2.195001e+01 7.971013e+00</div><div> C 5.000000e+00 1.948900e+01 5.072463e+00</div><div> C 5.000000e+00 2.071950e+01 5.797100e+00</div><div> C 5.000000e+00 2.195001e+01 5.072463e+00</div>
<div> H 5.000000e+00 5.000000e+00 7.807884e+00</div><div> H 5.000000e+00 5.000000e+00 5.235591e+00</div><div> H 5.000000e+00 2.290350e+01 7.409503e+00</div><div> H 5.000000e+00 2.290350e+01 5.633972e+00</div>
<div> C 5.000000e+00 5.953494e+00 1.159420e+01</div><div> C 5.000000e+00 7.183995e+00 1.231884e+01</div><div> C 5.000000e+00 5.953494e+00 1.014493e+01</div><div> C 5.000000e+00 8.414496e+00 1.159420e+01</div>
<div> C 5.000000e+00 9.644997e+00 1.231884e+01</div><div> C 5.000000e+00 7.183995e+00 9.420288e+00</div><div> C 5.000000e+00 8.414496e+00 1.014493e+01</div><div> C 5.000000e+00 1.087550e+01 1.159420e+01</div>
<div> C 5.000000e+00 1.210600e+01 1.231884e+01</div><div> C 5.000000e+00 9.644997e+00 9.420288e+00</div><div> C 5.000000e+00 1.087550e+01 1.014493e+01</div><div> C 5.000000e+00 1.333650e+01 1.159420e+01</div>
<div> C 5.000000e+00 1.456700e+01 1.231884e+01</div><div> C 5.000000e+00 1.210600e+01 9.420288e+00</div><div> C 5.000000e+00 1.333650e+01 1.014493e+01</div><div> C 5.000000e+00 1.579750e+01 1.159420e+01</div>
<div> C 5.000000e+00 1.702800e+01 1.231884e+01</div><div> C 5.000000e+00 1.456700e+01 9.420288e+00</div><div> C 5.000000e+00 1.579750e+01 1.014493e+01</div><div> C 5.000000e+00 1.825850e+01 1.159420e+01</div>
<div> C 5.000000e+00 1.948900e+01 1.231884e+01</div><div> C 5.000000e+00 1.702800e+01 9.420288e+00</div><div> C 5.000000e+00 1.825850e+01 1.014493e+01</div><div> C 5.000000e+00 2.071950e+01 1.159420e+01</div>
<div> C 5.000000e+00 2.195001e+01 1.231884e+01</div><div> C 5.000000e+00 1.948900e+01 9.420288e+00</div><div> C 5.000000e+00 2.071950e+01 1.014493e+01</div><div> C 5.000000e+00 2.195001e+01 9.420288e+00</div>
<div> H 5.000000e+00 5.000000e+00 1.215571e+01</div><div> H 5.000000e+00 5.000000e+00 9.583416e+00</div><div> H 5.000000e+00 2.290350e+01 1.175733e+01</div><div> H 5.000000e+00 2.290350e+01 9.981797e+00</div>
<div> C 5.000000e+00 5.953494e+00 1.594203e+01</div><div> C 5.000000e+00 7.183995e+00 1.666666e+01</div><div> C 5.000000e+00 5.953494e+00 1.449275e+01</div><div> C 5.000000e+00 8.414496e+00 1.594203e+01</div>
<div> C 5.000000e+00 9.644997e+00 1.666666e+01</div><div> C 5.000000e+00 7.183995e+00 1.376811e+01</div><div> C 5.000000e+00 8.414496e+00 1.449275e+01</div><div> C 5.000000e+00 1.087550e+01 1.594203e+01</div>
<div> C 5.000000e+00 1.210600e+01 1.666666e+01</div><div> C 5.000000e+00 9.644997e+00 1.376811e+01</div><div> C 5.000000e+00 1.087550e+01 1.449275e+01</div><div> C 5.000000e+00 1.333650e+01 1.594203e+01</div>
<div> C 5.000000e+00 1.456700e+01 1.666666e+01</div><div> C 5.000000e+00 1.210600e+01 1.376811e+01</div><div> C 5.000000e+00 1.333650e+01 1.449275e+01</div><div> C 5.000000e+00 1.579750e+01 1.594203e+01</div>
<div> C 5.000000e+00 1.702800e+01 1.666666e+01</div><div> C 5.000000e+00 1.456700e+01 1.376811e+01</div><div> C 5.000000e+00 1.579750e+01 1.449275e+01</div><div> C 5.000000e+00 1.825850e+01 1.594203e+01</div>
<div> C 5.000000e+00 1.948900e+01 1.666666e+01</div><div> C 5.000000e+00 1.702800e+01 1.376811e+01</div><div> C 5.000000e+00 1.825850e+01 1.449275e+01</div><div> C 5.000000e+00 2.071950e+01 1.594203e+01</div>
<div> C 5.000000e+00 2.195001e+01 1.666666e+01</div><div> C 5.000000e+00 1.948900e+01 1.376811e+01</div><div> C 5.000000e+00 2.071950e+01 1.449275e+01</div><div> C 5.000000e+00 2.195001e+01 1.376811e+01</div>
<div> H 5.000000e+00 5.000000e+00 1.650353e+01</div><div> H 5.000000e+00 5.000000e+00 1.393124e+01</div><div> H 5.000000e+00 2.290350e+01 1.610515e+01</div><div> H 5.000000e+00 2.290350e+01 1.432962e+01</div>
<div><br></div><div><br></div><div>K_POINTS {automatic} </div><div> 1 1 100 0 0 0</div></div><div><br></div><div><br clear="all"><br>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>Dept. of Mechanical Engineering,<br>
University of Houston,<br>Houston, TX<br>(M)-713-294-9546<br>
</div>