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Dear Andrea,<BR>
<BR>
Thanks very much for the information. In fact, when I am running the ph2.in file (for q=2), it runs normally and doesnt give any error except that the output does not have a dynamical matrix i.e. the output looks like:<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>Program PHONON v.4.2<SPAN style="mso-spacerun: yes"> </SPAN>starts on<SPAN style="mso-spacerun: yes"> </SPAN>2Jun2010 at 17:44:23 <BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>This program is part of the open-source Quantum ESPRESSO suite<BR><SPAN style="mso-spacerun: yes"> </SPAN>for quantum simulation of materials; please acknowledge<BR><SPAN style="mso-spacerun: yes"> </SPAN>"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<BR><SPAN style="mso-spacerun: yes"> </SPAN>URL http://www.quantum-espresso.org", <BR><SPAN style="mso-spacerun: yes"> </SPAN>in publications or presentations arising from this work. More details at<BR><SPAN style="mso-spacerun: yes"> </SPAN>http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Ultrasoft (Vanderbilt) Pseudopotentials<BR><SPAN style="mso-spacerun: yes"> </SPAN>Starting q<SPAN style="mso-spacerun: yes"> </SPAN>2 larger than total number of q points<SPAN style="mso-spacerun: yes"> </SPAN>10 or of last q<SPAN style="mso-spacerun: yes"> </SPAN>1<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>PHONON<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>7.04s CPU time,<SPAN style="mso-spacerun: yes"> </SPAN>7.83s WALL time<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>INITIALIZATION: <BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>init_vloc<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.02s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.02s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>1 calls)<BR><SPAN style="mso-spacerun: yes"> </SPAN>init_us_1 <SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.02s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.02s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>1 calls)<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>DYNAMICAL MATRIX:<BR><BR><BR></FONT></SPAN></P>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>General routines<BR><SPAN style="mso-spacerun: yes"> </SPAN>cft3<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.03s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.03s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>3 calls)</FONT><BR></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">so it is empty underneath DYNAMICAL MATRIX. The only way i was able to get rid of the recover error is to omit recover=.true. in the ph.in program but I guess this is essential. I will also post the scf calculation below:</P>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>&control<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='phmonog',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>calculation='scf',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode='from_scratch',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir = '/espresso-4.2/pseudo/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/tmp/results_MOUJAES/'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>verbosity='high'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&system<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=<SPAN style="mso-spacerun: yes"> </SPAN>4, celldm(1) =4.608737, celldm(3)=5.0, nat=2, ntyp= 1,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 110.D0,occupations='smearing', smearing='methfessel-paxton', degauss=0.01<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr=1.D-10,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization='david',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_mode='plain'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.0107<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-vbc.UPF<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS crystal<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 0.000000<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 0.333333<SPAN style="mso-spacerun: yes"> </SPAN>-0.33333 0.000000<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS automatic<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3>26 26 1 0 0 0<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">ANY SUGGESTIONS?</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">Thank you</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">Elie Moujaes</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">University fo Nootingham</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">NG7 2RD</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">UK</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><BR> </P></SPAN>
<BR> <BR>> Date: Fri, 4 Jun 2010 21:15:04 +0200<BR>> From: dalcorso@sissa.it<BR>> To: pw_forum@pwscf.org<BR>> CC: dalcorso@sissa.it<BR>> Subject: [Pw_forum] error while compiling the start_q, last_q, start_irr and last_irr technique<BR>> <BR>> I am still using the start_q, last_q, start_irr and last_irr technique <BR>> (from GRID example) to calculate the phonon dispersion in graphene. <BR>> Everything is ok until I run ph.x for the first q (q=1 the Gamma <BR>> point). The input is:<BR>> <BR>> <BR>> <BR>> Phonon dispersion for monolayer graphene<BR>> <BR>> &inputph<BR>> <BR>> tr2_ph=1.0d-13,<BR>> <BR>> prefix='phmonog',<BR>> <BR>> ldisp=.true.,<BR>> <BR>> nq1=8, nq2=8, nq3=1<BR>> <BR>> start_q=1,<BR>> <BR>> last_q=1,<BR>> <BR>> start_irr=1,<BR>> <BR>> last_irr=4,<BR>> <BR>> recover=.true.,<BR>> <BR>> amass(1)=12.0107,<BR>> <BR>> outdir='/tmp/results_MOUJAES/q1',<BR>> <BR>> fildyn='mgraph881.dyn',<BR>> <BR>> /<BR>> <BR>> No errors in running ph.x but teh output is a bit strange like :<BR>> <BR>> <BR>> <BR>> <BR>> Program PHONON v.4.2 starts on 4Jun2010 at 14:35:33<BR>> <BR>> This program is part of the open-source Quantum ESPRESSO suite<BR>> for quantum simulation of materials; please acknowledge<BR>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<BR>> URL http://www.quantum-espresso.org",<BR>> in publications or presentations arising from this work. More details at<BR>> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<BR>> <BR>> Ultrasoft (Vanderbilt) Pseudopotentials<BR>> Starting q 2 larger than total number of q points 10 or of last q 1<BR>> <BR>> This error depends on the fact that the recover procedure is confused <BR>> because the code was doing the second q point when it was interrupted <BR>> and<BR>> now you are trying to recover (you have recover=.true.) but ask to calculate<BR>> only q point 1. You are not allowed to change start_q and last_q <BR>> before finishing a calculation. Probably this part should be more <BR>> robust for these kind of problems, but at the moment it is not, sorry.<BR>> <BR>> When you try again and change q point to 2, the recover files are now <BR>> a mess and you get an error from the library routine that reads<BR>> the recovering files.<BR>> <BR>> At this point the only solution is to remove the outdir/_ph* files and<BR>> start again. If you have already the dynamical matrices of all q points<BR>> but the first you can simply calculate the gamma point starting from scratch.<BR>> <BR>> If the problem is still present after cleaning the outdir directory, <BR>> and it is reproducible, please post also the input of pw.x.<BR>> <BR>> HTH<BR>> <BR>> Andrea<BR>> <BR>> ----------------------------------------------------------------<BR>> SISSA Webmail https://webmail.sissa.it/<BR>> Powered by Horde http://www.horde.org/<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />Get a free e-mail account with Hotmail. <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now.</a></body>
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