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<div>Thank you very much <g class="gr_ gr_13 gr-alert gr_gramm gr_inline_cards gr_run_anim Punctuation only-ins replaceWithoutSep" id="13" data-gr-id="13">Sir</g>,</div><div><br></div><div>My last query is: In the SrTiO3 exercise Peter Sir used <g class="gr_ gr_81 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="81" data-gr-id="81">rkmax</g> 6 while for band structure <g class="gr_ gr_110 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="110" data-gr-id="110">rkmax</g> 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I wanted to put it here).</div><div><br></div><div>So, does the <g class="gr_ gr_309 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="309" data-gr-id="309">rkmax</g> in <g class="gr_ gr_240 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="240" data-gr-id="240">phonopy</g> has the same importance as in the band structure?</div><div>My system is complex (188 Atoms) so <g class="gr_ gr_366 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling ins-del multiReplace" id="366" data-gr-id="366">rkmx</g> 7 will be much computational time demanding!!</div><div>Is it okay if I use <g class="gr_ gr_610 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="610" data-gr-id="610">rkmax</g> 6 for my case (cubic perovskite<g class="gr_ gr_641 gr-alert gr_gramm gr_inline_cards gr_run_anim Punctuation multiReplace" id="641" data-gr-id="641">).</g></div><div><br></div><div><br></div><div>Thank you very much again!!</div><div><br></div><div>Kind regards</div><div><br></div><div>Chin S.<br></div><div><br></div><div> <br></div><div> <br></div><div><br></div>
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On Friday 26 January 2018, 1:30:38 AM IST, Stefaan Cottenier <Stefaan.Cottenier@UGent.be> wrote:
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<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US">Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be optimized. It means that at the end of the scf cycle full forces will be calculated, and forces is what you
want to know in a phonon calculation.</span></p>
<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US"> </span></p>
<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US">You must not use min_lapw or run_lapw -min, as these will optimize the positions of atoms (and hence will bring back your displaced atoms to their original positions, where the forces
are zero).</span></p>
<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US"> </span></p>
<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US">Stefaan</span></p>
<p class="yiv6389249154MsoNormal"><span style="" lang="EN-US"> </span></p>
<p class="yiv6389249154MsoNormal"><a rel="nofollow" shape="rect" name="_MailEndCompose"><span style="" lang="EN-US"> </span></a></p>
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<p class="yiv6389249154MsoNormal"><b><span lang="NL">Van:</span></b><span lang="NL"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>Namens </b>chin Sabsu<br clear="none">
<b>Verzonden:</b> donderdag 25 januari 2018 18:19<br clear="none">
<b>Aan:</b> A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at><br clear="none">
<b>Onderwerp:</b> [Wien] [SPAM?] structure relaxation query for phonopy calculations</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">Dear Sir,</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">In one of the Phonopy exercise for SrTiO3, Peter Sir mentioned the "run_lapw -fc 0.1" command to run scf for Phonopy generated structure files.</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">My query is: without min_lapw switch, does "-fc0.1" switch will work? If it works then how it will affect the scf calculations?</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">If my case if SrTiO3 and I am getting three new structure files with Phonopy then do I need to do scf calculation</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">with "min_lapw -j "run_lapw -fc 0.1 ...." or simply with "run_lapw -fc 0.1"?</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">I see in case of SrTiO3 all three generated structure is having high atomic positions but in one my other case the newly generated structures are having some flexible positions
(see below part of structure file) so I am not sure how to proceed for scf.</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">My doubt arises as I read a statement in Phonopy UG .Below is statement which I am not getting well.</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">"Note that supercells with displacements must not be relaxed in the force calculations because atomic forces induced by a small atomic displacement are what we need for
phonon calculation."</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">=== part of struct file =====</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal" style="margin-bottom:12.0pt;"><span style="font-size:12.0pt;">ATOM 9: X=0.24520000 Y=0.00000000 Z=0.00000000<br clear="none">
MULT= 6 ISPLIT=-2<br clear="none">
ATOM 9: X=0.75480000 Y=0.00000000 Z=0.00000000<br clear="none">
ATOM 9: X=0.00000000 Y=0.24520000 Z=0.00000000<br clear="none">
ATOM 9: X=0.00000000 Y=0.75480000 Z=0.00000000<br clear="none">
ATOM 9: X=0.00000000 Y=0.00000000 Z=0.24520000<br clear="none">
ATOM 9: X=0.00000000 Y=0.00000000 Z=0.75480000<br clear="none">
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br clear="none">
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br clear="none">
0.0000000 1.0000000 0.0000000<br clear="none">
-1.0000000 0.0000000 0.0000000<br clear="none">
ATOM 10: X=0.74520000 Y=0.50000000 Z=0.00000000<br clear="none">
MULT= 6 ISPLIT=-2<br clear="none">
ATOM 10: X=0.25480000 Y=0.50000000 Z=0.00000000<br clear="none">
ATOM 10: X=0.50000000 Y=0.74520000 Z=0.00000000<br clear="none">
ATOM 10: X=0.50000000 Y=0.25480000 Z=0.00000000<br clear="none">
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.24520000<br clear="none">
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.75480000<br clear="none">
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br clear="none">
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br clear="none">
0.0000000 1.0000000 0.0000000<br clear="none">
-1.0000000 0.0000000 0.0000000<br clear="none">
ATOM 11: X=0.74520000 Y=0.00000000 Z=0.50000000<br clear="none">
MULT= 6 ISPLIT=-2<br clear="none">
ATOM 11: X=0.25480000 Y=0.00000000 Z=0.50000000<br clear="none">
ATOM 11: X=0.50000000 Y=0.24520000 Z=0.50000000<br clear="none">
ATOM 11: X=0.50000000 Y=0.75480000 Z=0.50000000<br clear="none">
ATOM 11: X=0.50000000 Y=0.00000000 Z=0.74520000<br clear="none">
ATOM 11: X=0.50000000 Y=0.00000000 Z=0.25480000<br clear="none">
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br clear="none">
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br clear="none">
0.0000000 1.0000000 0.0000000<br clear="none">
-1.0000000 0.0000000 0.0000000<br clear="none">
ATOM 12: X=0.24520000 Y=0.50000000 Z=0.50000000<br clear="none">
MULT= 6 ISPLIT=-2<br clear="none">
ATOM 12: X=0.75480000 Y=0.50000000 Z=0.50000000<br clear="none">
ATOM 12: X=0.00000000 Y=0.74520000 Z=0.50000000</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">As the phonon calculations are time demanding so I will start the calculations after getting a response from you!!!</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">Thanks in advance!!</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;">Chin S.</span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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<p class="yiv6389249154MsoNormal"><span style="font-size:12.0pt;"> </span></p>
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