<div dir="ltr">On Sun, Oct 22, 2017 at 7:36 AM, jibiaoli <span dir="ltr"><<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>></span> wrote:<br> <div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div> Reading input from standard input</div></div></blockquote><div><br></div><div>Funny: neb.x does not read from standard input. From the documentation:<br><br>===<br>BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE<br><br>neb.x DOES NOT READ FROM STANDARD INPUT !<br><br>There are two ways for running a calculation with neb.x:<br><br>(1) specifying a file to parse with the ./neb.x -inp or ./neb.x -input command line option.<br><br>(2) or specifying the number of copies of PWscf inputs with ./neb.x -input_images<br><br>For case (1) a file containing special KEYWORDS (aka SUPERCARDS) has to be written (see below). These KEYWORDS tell the parser which part of the file contains the neb specifics and which part contains the energy/force engine input (at the moment only PW). After the parsing, different files are generated: neb.dat, with the neb specific variables, and a set of pw_*.in PWscf input files, i.e., one for each input position. All options for a single SCF calculation apply.<br>===<br></div><div>Paolo<br></div><div> <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div>Warning: card BEGIN_POSITIONS ignored</div><div>Warning: card FIRST_IMAGE ignored</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div> Error in routine card_atomic_positions (2):</div><div> two occurrences</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div>...</div><div>------------------------------<wbr>------------------------------<wbr>--------------</div><div>MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD </div><div>with errorcode 1.</div><div><br></div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div></div><div><br></div><div>my input</div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div> restart_mode = 'from_scratch'</div><div> string_method = 'neb',</div><div> nstep_path = 300,</div><div> ds = 1.D0,</div><div> opt_scheme = "quick-min",</div><div> num_of_images = 7,</div><div> k_max = 0.3D0,</div><div> k_min = 0.1D0,</div><div> CI_scheme = "auto",</div><div> path_thr = 0.1D0,</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div> prefix = "tri"</div><div> outdir = "/home/bmllzr/calc/CO_Fe100/<wbr>NEB",</div><div> pseudo_dir = "/home/bmllzr/codes/pseudo/",</div><div>/</div><div>&SYSTEM</div><div> ibrav = 6,</div><div> celldm(1) = 16.270548418,</div><div> celldm(3) = 2.32,</div><div> nat = 54,</div><div> ntyp = 3,</div><div> ecutwfc = 29 ,</div><div> ecutrho = 180 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.05D0 ,</div><div> smearing = 'methfessel-paxton' ,</div><div> nspin = 2 ,</div><div> starting_magnetization(1) = -0.1,</div><div> starting_magnetization(2) = -0.1,</div><div> starting_magnetization(3) = 2.9,</div><div>/</div><div>&ELECTRONS</div><div> mixing_beta = 0.2D0 ,</div><div> diagonalization = 'david' ,</div><div>/</div><div>ATOMIC_SPECIES</div><div> O 15.999 O.pbe-van_ak.UPF </div><div> C 12.001 C.pbe-van_ak.UPF </div><div> Fe 55.850 Fe.pbe-sp-van_ak.UPF </div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>O -0.000038788 1.435061950 9.445462005</div><div>O 5.740011060 4.304997121 9.445811738</div><div>O 2.870035088 7.174965791 9.445569579</div><div>...</div><div>Fe 1.435000000 1.435000000 0.000000000 0 0 0</div><div>Fe 4.305000000 1.435000000 0.000000000 0 0 0</div><div>Fe 7.175000000 1.435000000 0.000000000 0 0 0</div><div>Fe 1.435000000 4.305000000 0.000000000 0 0 0</div><div>Fe 4.305000000 4.305000000 0.000000000 0 0 0</div><div>Fe 7.175000000 4.305000000 0.000000000 0 0 0</div><div>Fe 1.435000000 7.175000000 0.000000000 0 0 0</div><div>Fe 4.305000000 7.175000000 0.000000000 0 0 0</div><div>Fe 7.175000000 7.175000000 0.000000000 0 0 0</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>O 0.000078345 1.434955105 7.225635830</div><div>O 5.739958448 4.305085729 7.225477804</div><div>O 2.869957096 7.174949092 7.226004424</div><div>...</div><div>Fe 1.435000000 1.435000000 0.000000000 0 0 0</div><div>Fe 4.305000000 1.435000000 0.000000000 0 0 0</div><div>Fe 7.175000000 1.435000000 0.000000000 0 0 0</div><div>Fe 1.435000000 4.305000000 0.000000000 0 0 0</div><div>Fe 4.305000000 4.305000000 0.000000000 0 0 0</div><div>Fe 7.175000000 4.305000000 0.000000000 0 0 0</div><div>Fe 1.435000000 7.175000000 0.000000000 0 0 0</div><div>Fe 4.305000000 7.175000000 0.000000000 0 0 0</div><div>Fe 7.175000000 7.175000000 0.000000000 0 0 0</div><div>END_POSITIONS</div><div>K_POINTS automatic </div><div> 3 3 1 0 0 0 </div><div>END_ENGINE_INPUT</div><div>END</div></div><div><br></div><br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></div>