<div dir="ltr">Hi,<div>I am unsuccessfully trying to use CPMD as explained in this paper:<span style="font-family: arial, sans-serif; font-size: 16px;"> </span><a href="http://arxiv.org/pdf/1201.5945.pdf" target="_blank" style="color: rgb(17, 85, 204); font-family: arial, sans-serif; font-size: 16px;">http://<span class="il" style="background-color: rgb(255, 255, 204); color: rgb(34, 34, 34); background-position: initial initial; background-repeat: initial initial;">arxiv</span>.org/pdf/<wbr>1201.5945.pdf</a>.</div><div><br></div><div>Here is my input:</div><div><div><br></div><div><font color="#6fa8dc" size="1">&GLOBAL</font></div><div><font color="#6fa8dc" size="1"> PROJECT Methanol</font></div><div><font color="#6fa8dc" size="1"> RUN_TYPE MD</font></div><div><font color="#6fa8dc" size="1"> PRINT_LEVEL LOW</font></div><div><font color="#6fa8dc" size="1">&END GLOBAL</font></div><div><font color="#6fa8dc" size="1"><br></font></div><div><font color="#6fa8dc" size="1">&FORCE_EVAL</font></div><div><font color="#6fa8dc" size="1"> &DFT</font></div><div><font color="#6fa8dc" size="1"> BASIS_SET_FILE_NAME /BASIS_SET_ALL</font></div><div><font color="#6fa8dc" size="1"> POTENTIAL_FILE_NAME /home/POTENTIAL_QS</font></div><div><font color="#6fa8dc" size="1"> &MGRID</font></div><div><font color="#6fa8dc" size="1"> CUTOFF 280</font></div><div><font color="#6fa8dc" size="1"> REL_CUTOFF 40</font></div><div><font color="#6fa8dc" size="1"> NGRIDS 5</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &SCF</font></div><div><font color="#6fa8dc" size="1"> SCF_GUESS ATOMIC</font></div><div><font color="#6fa8dc" size="1"> MAX_SCF 200</font></div><div><font color="#6fa8dc" size="1"> &OT</font></div><div><font color="#6fa8dc" size="1"> MINIMIZER DIIS</font></div><div><font color="#6fa8dc" size="1"> PRECONDITIONER FULL_SINGLE_INVERSE</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &PRINT</font></div><div><font color="#6fa8dc" size="1"> &RESTART</font></div><div><font color="#6fa8dc" size="1"> &EACH</font></div><div><font color="#6fa8dc" size="1"> MD 0</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &XC</font></div><div><font color="#6fa8dc" size="1"> &XC_FUNCTIONAL BLYP</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &XC_GRID</font></div><div><font color="#6fa8dc" size="1"> XC_DERIV NN10_SMOOTH</font></div><div><font color="#6fa8dc" size="1"> XC_SMOOTH_RHO NN10</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"><br></font></div><div><font color="#6fa8dc" size="1"> &SUBSYS</font></div><div><font color="#6fa8dc" size="1"> &CELL</font></div><div><font color="#6fa8dc" size="1"> ABC 10.0 10.0 10.0</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &COORD</font></div><div><font color="#6fa8dc" size="1">H 0.84754 0.03474 1.03453</font></div><div><font color="#6fa8dc" size="1">C 0.35048 0.00675 0.06084</font></div><div><font color="#6fa8dc" size="1">H 0.63507 0.89276 -0.52006</font></div><div><font color="#6fa8dc" size="1">H 0.66294 -0.89338 -0.48283</font></div><div><font color="#6fa8dc" size="1">O -1.01083 -0.00823 0.36439</font></div><div><font color="#6fa8dc" size="1">H -1.48520 -0.03263 -0.45685</font></div></div><div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &KIND H</font></div><div><font color="#6fa8dc" size="1"> BASIS_SET DZVP-MOLOPT-SR-GTH</font></div><div><font color="#6fa8dc" size="1"> POTENTIAL GTH-BLYP-q1</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &KIND O</font></div><div><font color="#6fa8dc" size="1"> BASIS_SET DZVP-MOLOPT-SR-GTH</font></div><div><font color="#6fa8dc" size="1"> POTENTIAL GTH-BLYP-q6</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &KIND C</font></div><div><font color="#6fa8dc" size="1"> BASIS_SET DZVP-MOLOPT-SR-GTH</font></div><div><font color="#6fa8dc" size="1"> POTENTIAL GTH-BLYP-q4</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1">&END</font></div><div><font color="#6fa8dc" size="1"><br></font></div><div><font color="#6fa8dc" size="1">&MOTION</font></div><div><font color="#6fa8dc" size="1"> &MD</font></div><div><font color="#6fa8dc" size="1">  ENSEMBLE NVT</font></div><div><font color="#6fa8dc" size="1">  &LANGEVIN</font></div><div><font color="#6fa8dc" size="1">    GAMMA 8.65E-08</font></div><div><font color="#6fa8dc" size="1">    NOISY_GAMMA 1.35E-08</font></div><div><font color="#6fa8dc" size="1">    SHADOW_GAMMA 1E-07</font></div><div><font color="#6fa8dc" size="1">  &END</font></div><div><font color="#6fa8dc" size="1"> STEPS 1000</font></div><div><font color="#6fa8dc" size="1"> TIMESTEP 0.5</font></div><div><font color="#6fa8dc" size="1"> &THERMOSTAT</font></div><div><font color="#6fa8dc" size="1">  TYPE NOSE</font></div><div><font color="#6fa8dc" size="1">  &NOSE</font></div><div><font color="#6fa8dc" size="1">     TIMECON 100</font></div><div><font color="#6fa8dc" size="1">  &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> TEMPERATURE 400</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &PRINT</font></div><div><font color="#6fa8dc" size="1"> &RESTART</font></div><div><font color="#6fa8dc" size="1"> &EACH</font></div><div><font color="#6fa8dc" size="1"> MD 1</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1"> &END</font></div><div><font color="#6fa8dc" size="1">&END</font></div></div><div><br></div><div>Kaye</div></div>