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<p>Dear Sunghwan Choi,</p>
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<p>It seems that the turbo_lanczos.x code crashes, because you included some empty states in the calculations. From your output we can see "Warning: There are virtual states in the input file, trying to disregard in response calculation". In TDDFPT of Quantum
ESPRESSO 5.4.0 there is a bug, when one tries to include some empty states. This bug was discussed on the pw_forum a few days ago: <a href="http://qe-forge.org/pipermail/pw_forum/2016-July/110476.html">http://qe-forge.org/pipermail/pw_forum/2016-July/110476.html</a><br>
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<p>and this bug was already fixed in the SVN version on qe-forge.<br>
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<p>In order to solve your problem in 5.4.0, just do not specify the parameter "nbnd" in the input file for PWscf calculation, and the code by default will compute only the occupied states (i.e. all what is needed for turbo_lanczos.x).<br>
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<p>Please let us know is this works.<br>
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<p>Best regards,<br>
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<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of SungHwan Choi <sunghwanchoi91@gmail.com><br>
<b>Sent:</b> Thursday, July 28, 2016 8:22 AM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] turbo_lanczos.x returns error</font>
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<div dir="ltr">Dear all,
<div>I had originally work fine with turboTDDFT package. I recently change the machine and install 5.4.0 version. pw.x looks okay but for lanczos calculation I faced the error. It seems easy problem but I cannot solve it. error message from turbo_lanczos is</div>
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<div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div> a serial algorithm will be used</div>
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<div> Warning: There are virtual states in the input file, trying to disregard in response calculation</div>
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<div> Normal read</div>
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<div> Gamma point algorithm</div>
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<div> LANCZOS LINEAR-RESPONSE SPECTRUM CALCULATION</div>
<div> </div>
<div> Number of Lanczos iterations = 1500</div>
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<div> Starting Lanczos loop 1</div>
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<div> Lanczos iteration: 1 Pol:1</div>
<div> lr_apply_liouvillian: not applying interaction</div>
<div> alpha(00000001)= 0.000000</div>
<div> beta (00000001)= 3.859102</div>
<div> gamma(00000001)= 3.859102</div>
<div> z1= 1 0.000000000000000E+00 0.000000000000000E+00</div>
<div> z1= 2 0.000000000000000E+00 0.000000000000000E+00</div>
<div> z1= 3 0.000000000000000E+00 0.000000000000000E+00</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine davcio (22):</div>
<div> error while writing from file "/home/udg2/kse/test_shchoi/./out/Benzene.restart_lanczos.11"</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
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<div> stopping ...</div>
<div><br>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine davcio (22):</div>
<div> error while writing from file "/home/udg2/kse/test_shchoi/./out/Benzene.restart_lanczos.12"</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div>I think writing error on out directory but I pw.x calculation was finished well.</div>
<div>here is input file for this result</div>
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<div>&lr_input</div>
<div> prefix = 'Benzene',</div>
<div> outdir = './out',</div>
<div> restart_step = 250,</div>
<div> restart = .false.,</div>
<div>/</div>
<div>&lr_control</div>
<div> itermax = 1500,</div>
<div> ipol = 4</div>
<div>/</div>
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<div>It should work. but I don't know why it does not work. I check there is enough space on the disk. If you have some pieces of advice, please let me know </div>
<div>Sincerely</div>
<div>Sunghwan Choi</div>
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<div style="font-size:14px"><font color="#000000">========================================</font></div>
<font style="font-size:14px">
<div><font color="#000000">Sunghwan Choi</font></div>
<div><font color="#000000">Ph.D candidate</font></div>
<div><font color="#000000">Computational Quantum Molecular Science Lab</font></div>
<div><font color="#000000">Department of Chemistry, KAIST, Republic of Korea</font></div>
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