<div dir="ltr">Dear Dr. Tran,<br><div><br></div><div> I have applied 4k points using the procedure as you have suggested. However, for one iteration with 4k points, it is coming as "the energy in scf is not converged". Also, the DOS looks different from 1 k points. I am attaching two plots here. Is it that, to get the correct DOS we have to run more than one iteration until the energy is converged?</div><div><br></div><div>Looking forward to your suggestions in this regard.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 28 Nov 2021 at 19:12, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">The DOS will be ok.<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Sunday, November 28, 2021 2:39 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Continuing confusion in dos...<br>
<br>
Dear Dr. Tran,<br>
<br>
I have another confusion. In userguide it is written that "Note that when -newklist is used, the total energy (:ENE in case.scf) at the 1st iteration is wrong"...whether that means that we can not use the value of total energy from this calculation, however, we can get the DOS?<br>
<br>
with regards,<br>
<br>
On Sun, 28 Nov 2021 at 16:18, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
Thank you, Dr. Tran :)<br>
<br>
On Sun, 28 Nov 2021 at 16:07, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>> wrote:<br>
Just replace the old one (in $WIENROOT) by the new one. No need to recompile. csh/tcsh/bash scripts do not need to be compiled.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>><br>
Sent: Sunday, November 28, 2021 11:32 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Continuing confusion in dos...<br>
<br>
How to use this script? should I copy this script in some folder (which folder?) in the parent directory of wien2k & recompile...I am using wien2k 19.1<br>
<br>
On Sun, 28 Nov 2021 at 15:43, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>>> wrote:<br>
That means that this option for run_kgenhf_lapw was not yet available for the WIEN2k release you are using. I attached the updated run_kgenhf_lapw script.<br>
<br>
For the DOS, you need to figure out if you really need a better k-mesh. If yes, then search for information about how to choose a proper one.<br>
<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>>><br>
Sent: Sunday, November 28, 2021 10:57 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] Continuing confusion in dos...<br>
<br>
Dear Dr. Tran,<br>
<br>
I have tried with the command " run_kgenhf_lapw -newklist" in terminal...however, it says that the option .-newklist does not exist.<br>
<br>
Hence, I have done the followings<br>
(1) Init_hf_lapw<br>
(2) Did not change anything in case.inhf<br>
(3) I have put nx=2, ny=2, nz=1 & for the reduced klist, again nx=2, ny=2, nz=1<br>
(4) Eventually run " run(sp) lapw -hf -redklist -i 1<br>
Is it correct?<br>
<br>
looking forward to your reply.<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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></div></div></div></div></div></div>