<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:10pt"><div><span>Thank you so much</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>m.m,</span></div><div style="color: rgb(0, 0, 0); font-size: 13.3333px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span><span id="misspell-0" class="mark">Shahid</span> <span id="misspell-1" class="mark">Chamran</span> University<br></span></div><div
style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 10pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Monday, May 19, 2014 5:38 PM, Paolo Giannozzi <paolo.giannozzi@uniud.it> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">On Mon, 2014-05-19 at 14:23 +0200, Pascal BOULET wrote:<br clear="none"><br clear="none">> It's probably due to a FORTRAN writing format which is incompatible<br clear="none">> with the size of the real number (above 100?) that should be written.<br clear="none"><br clear="none">it is definitely due to a format of insufficient length (F7.3, that is,<br clear="none">from -99.999 to 999.999), it was fixed some time (1 year) ago: <br clear="none"><a shape="rect"
href="http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%" target="_blank">http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2<span id="misspell-4" class="mark">Ftrunk</span>%</a><br clear="none">2<span id="misspell-5" class="mark">Fespresso</span>%2<span id="misspell-6" class="mark">FModules</span>%2<span id="misspell-7" class="mark">Fmm</span>_dispersion.f90&r1=9272&r2=10261<br clear="none"><br clear="none">P.<br clear="none"><br clear="none">> You can check this by comparing the format in the FORTRAN code (look<br clear="none">> in the corresponding *F90 file of PWSCF) and the value of the<br clear="none">> coefficient which should be stored somewhere in a file (perhaps in a<br clear="none">> *.F90 FORTRAN file as well).<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Pascal<br clear="none">> <br clear="none">> <br
clear="none">> mohammad moaddeli <<a shape="rect" ymailto="mailto:mohammadmoaddeli@yahoo.com" href="mailto:mohammadmoaddeli@yahoo.com">mohammadmoaddeli@yahoo.com</a>> wrote:<br clear="none">> > Dear all users,<br clear="none">> > <br clear="none">> > <br clear="none">> > I set <span id="misspell-11" class="mark">london</span>=.true. in the PW input file and the output is:<br clear="none">> > ==================================================<br clear="none">> > <br clear="none">> > Program PWSCF v.5.0.2 (<span id="misspell-13" class="mark">svn</span> rev. 9656) starts on 19May2014 at<br clear="none">> > 9:47:57 <br clear="none">> > This program is part of the open-source Quantum ESPRESSO suite<br clear="none">> > for quantum simulation of materials; please cite<br clear="none">> > "P. Giannozzi <span
id="misspell-15" class="mark">et</span> <span id="misspell-16" class="mark">al</span>., J. Phys.:<span id="misspell-17" class="mark">Condens</span>. Matter 21 395502<br clear="none">> > (2009);<br clear="none">> > URL <a shape="rect" href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>", <br clear="none">> > in publications or presentations arising from this work. More<br clear="none">> > details at<br clear="none">> > <a shape="rect" href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br clear="none">> > <br clear="none">> > Parallel version (<span id="misspell-18" class="mark">MPI</span>), running on 8 processors<br clear="none">> > R & G space division: <span
id="misspell-19" class="mark">proc</span>/<span id="misspell-20" class="mark">nbgrp</span>/<span id="misspell-21" class="mark">npool</span>/<span id="misspell-22" class="mark">nimage</span> = 8<br clear="none">> > <br clear="none">> > Current dimensions of program PWSCF are:<br clear="none">> > Max number of different atomic species (<span id="misspell-24" class="mark">ntypx</span>) = 10<br clear="none">> > Max number of k-points (<span id="misspell-25" class="mark">npk</span>) = 40000<br clear="none">> > Max angular momentum in <span id="misspell-26" class="mark">pseudopotentials</span> (<span id="misspell-27" class="mark">lmaxx</span>) = 3<br clear="none">> > Waiting for input...<br clear="none">> > Reading input from standard input<br clear="none">> >
<br clear="none">> > -------------------------------------<br clear="none">> > Parameters for Dispersion Correction:<br clear="none">> > -------------------------------------<br clear="none">> > atom <span id="misspell-28" class="mark">VdW</span> radius C_6 <br clear="none">> > <br clear="none">> > C 2.744 60.710<br clear="none">> > Au 3.349 *******<br clear="none">> > <br clear="none">> > Subspace <span id="misspell-29" class="mark">diagonalization</span> in iterative solution of the<br clear="none">> > eigenvalue problem:<br clear="none">> >
a serial algorithm will be used<br clear="none">> > <br clear="none">> > <span id="misspell-30" class="mark">Parallelization</span> info<br clear="none">> > --------------------<br clear="none">> > sticks: dense smooth PW G-<span id="misspell-31" class="mark">vecs</span>: dense smooth<br clear="none">> > PW<br clear="none">> > Min 287 287 85 27529 27529<br clear="none">> > 4417<br clear="none">> > Max 288 288 86 27534 27534<br clear="none">> > 4424<br clear="none">> >
Sum 2297 2297 687 220247 220247<br clear="none">> > 35371<br clear="none">> > <br clear="none">> > <span id="misspell-32" class="mark">bravais</span>-lattice index = 8<br clear="none">> > lattice parameter (<span id="misspell-33" class="mark">alat</span>) = 4.6391 a.u.<br clear="none">> > unit-cell volume = 3112.5884 (a.u.)^3<br clear="none">> > number of atoms/cell = 13<br clear="none">> > number of atomic types = 2<br clear="none">> >
number of electrons = 59.00<br clear="none">> > number of <span id="misspell-34" class="mark">Kohn</span>-Sham states= 36<br clear="none">> > kinetic-energy cutoff = 65.0000 Ry<br clear="none">> > charge density cutoff = 260.0000 Ry<br clear="none">> > convergence threshold = 1.0E-08<br clear="none">> > mixing beta = 0.3000<br clear="none">> > number of iterations used = 8 plain mixing<br clear="none">> > Exchange-correlation =
<span id="misspell-35" class="mark">BLYP</span> ( 1 3 1 3 0)<br clear="none">> > <span id="misspell-36" class="mark">EXX</span>-fraction = 0.00<br clear="none">> > <span id="misspell-37" class="mark">nstep</span> = 200<br clear="none">> > <br clear="none">> > ==================================================<br clear="none">> > I do not know why the value of C_6 parameter of Au is just a *<br clear="none">> > symbol !!!!???<br clear="none">> > <br clear="none">> > <br clear="none">> > Any help will be appreciated,<br clear="none">> > <br clear="none">> > <br clear="none">> > mm<br clear="none">> > <span id="misspell-38" class="mark">Shahid</span> <span
id="misspell-39" class="mark">Chamran</span> University<br clear="none">> > <br clear="none">> > _______________________________________________<br clear="none">> > Pw_forum mailing list<br clear="none">> > <a shape="rect" ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">> > <a shape="rect" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> >-----------------<br clear="none">> Pascal Boulet<br clear="none">> <span id="misspell-42" class="mark">Aix</span>-<span id="misspell-43" class="mark">Marseille</span> University <br clear="none">> <span id="misspell-44" class="mark">MADIREL</span> Laboratory<br clear="none">> Avenue <span id="misspell-45" class="mark">Normandie</span>-<span id="misspell-46"
class="mark">Niemen</span> <br clear="none">> 13397 <span id="misspell-47" class="mark">Marseille</span> <span id="misspell-48" class="mark">Cedex</span> 20 <br clear="none">> Email: <a shape="rect" ymailto="mailto:pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <br clear="none">> Tel. +33 413 55 18 10 <br clear="none">> Fax +33 413 55 18 50<div class="yqt3471410060" id="yqtfd51000"><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Pw_forum mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">> <a shape="rect" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div><br clear="none"><br clear="none">-- <br clear="none"> Paolo Giannozzi, Dept.
Chemistry&Physics&Environment, <br clear="none"> Univ. <span id="misspell-51" class="mark">Udine</span>, via <span id="misspell-52" class="mark">delle</span> <span id="misspell-53" class="mark">Scienze</span> 208, 33100 <span id="misspell-54" class="mark">Udine</span>, Italy<br clear="none"> Phone +39-0432-558216, fax +39-0432-558222 <div class="yqt3471410060" id="yqtfd95348"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>