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<BODY style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt">
<DIV><FONT color=#000080 size=2 face=Verdana>Dear pwscf users,</FONT></DIV>
<DIV><FONT color=#000080>I wonder if pwscf is capable of calculating the
equilibrium structure of charged system, e.g., charged 2D slab. As I know
VASP is unable to calculate the energe of charged slab, what about
pwscf?</FONT></DIV>
<DIV><FONT size=2 face=Verdana>Thanks!</FONT></DIV>
<DIV> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2011-05-12 </FONT></DIV><FONT
color=#000080 size=2 face=Verdana>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN>taoohee</SPAN> </FONT></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT size=2 face=Verdana><STRONG>发件人：</STRONG> swapnil chandratre
</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>发送时间：</STRONG> 2011-05-12 05:20:52
</FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT size=2 face=Verdana><STRONG>主题：</STRONG> [Pw_forum] Strained Graphene
Nanoribbon </FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>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></FONT></DIV></BODY></HTML>