<div dir="auto">No... Just error in lapw 0</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 3, 2020, 14:53 Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Is there a specific error message (on the screen or in the file lapw0.error)?<br>
</p>
<p><br>
</p>
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<div id="m_2247399521195241199divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Monday, February 3, 2020 6:35 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] nlvdw for SnS2</font>
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<div dir="ltr">Dear Dr. Tran & wien2k users,
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<div> The second problem is solved. I am now able to incorporate -nlvdw switch from terminal. However, the first is still remaining. When I tried to incorporate nlvdw by editing case.in0 & put XC as <b>XC_GGA_X_B86_R
EC_LDA VC_LDA</b>, an error occurred with message Error in LAPW0.</div>
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<div><br>
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<div>Looking forward to your reply eagerly..</div>
<div><br>
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<div>with regards,</div>
<div><br>
</div>
</div>
<div><br>
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<div dir="ltr" class="gmail_attr">On Sun, 2 Feb 2020 at 23:01, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear Dr. Tran,<br>
<div><br>
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<div> First of all, when I tried to incorporate nlvdw by editing case.in0 & put XC as <b>XC_GGA_X_B86_R EC_LDA VC_LDA</b>, an error occurred with message Error in LAPW0. Am I doing something wrong? </div>
<div><br>
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<div>Second is, After optimization I was not able to incorporate -nlvdw switch. Yes, the module is working, the only thing is that I was not able to run, runsp_lapw -nlvdw -.....for DOS calculation</div>
<div><br>
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<div>Looking forward to your reply.</div>
<div><br>
</div>
<div>with regards, </div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 2 Feb 2020 at 22:00, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank" rel="noreferrer">fabien.tran@tuwien.ac.at</a>> wrote:<br>
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<p>First thing: It is a very bad idea to combine PBEsol with the NL-vdW kernel corresponding to type=1 and Zab=-1.887, because the lattice constants will be probably clearly too short. Only the NL-vdW kernel rVV10s (see Sec. 4.5.14 of the WIEN2k UG) should
be combined with PBEsol, but I still would not use PBEsol+rVV10s because it is not so good (see
<a href="https://doi.org/10.1103/PhysRevMaterials.3.063602" target="_blank" rel="noreferrer">https://doi.org/10.1103/PhysRevMaterials.3.063602).</a> Better functionals like rev-vdW-DF2 or vdW-DF-cx should be used.<br>
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</p>
<p>(1) Since the layers in SnS2 are weakly bound, I would use SCAN+rVV10. How to use SCAN+rVV10 is explained in Secs. 4.5.14 and 7.3.2 of the UG: the 1st and 2dn lines of case.innlvdw are</p>
<p>2 kernel type</p>
<p>15.7 0.0093 parameters of the kernel<br>
</p>
<p><br>
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<p>(2) What do you mean by "but nothing happens."? is the module nlvdw not running at all?
</p>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Sunday, February 2, 2020 3:39 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] nlvdw for SnS2</font>
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<div>
<div dir="ltr">Dear Wien2k users,
<div><br>
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<div> I have done structural optimization (volume & then c/a & then force) with nlvdw without any problem. I have used Rmt*Kmax=9 and Gmax=25. The case.innlvdw and case.in0 are as follows;</div>
<div><br>
</div>
<div>case.innlvdw</div>
<div><br>
</div>
<div>1 kernel type<br>
-1.887 parameters of the kernel<br>
25 plane-wave expansion cutoff GMAX<br>
0.3 density cutoff rhoc<br>
T calculation of the potential (T or F)<br>
10 plane-wave expansion cutoff GMAXpot for the potential<br>
</div>
<div><br>
</div>
<div>case.in0</div>
<div><br>
</div>
<div>TOT XC_PBESOL (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
<br>
NR2V IFFT (R2V)<br>
54 54 90 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n<br>
</div>
<div><br>
</div>
<div>However, after optimization of lattice parameters & atomic coordinates, I have tried to simulate energies using SCAN meta-GGA. But in this case I got confused about proper input parameters as stated below:</div>
<div><br>
</div>
<div>(1) What will be the format of case.innlvdw (<b>Do we need to use scan+rVV10? if yes we have to use kernel type 2 but how? how to set b & c parameter in case.innlvdw?</b>)</div>
<div><br>
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<div>(2) After setting all the parameters when I tried to run runsp_lapw -nlvdw....<b>using commandline in gui I have been directed to run scf window where I was not able to find the -nlvdw switch and if I start run scf...the simulation starts with runsp_lapw
without -nlvdw switch...? </b>I have also tried to set the commands in terminal but nothing happens.</div>
<div><br>
</div>
<div>Looking forward to your suggestions eagerly. Thanks in advance</div>
<div><br>
</div>
<div>with regards, </div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
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<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
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