<div dir="ltr">Dear Prof. Blaha,<br><div><br></div><div> Thank you for your advice. However, I have few queryes. For a big cell-like 56 atomic cell semiconductor, can I consider 4 k points during structure optimization while 14 k-points during energy calculation with the optimized structure (<b>the step 4</b>)? If I really need to increase the k-points at the step 4 what should I do?.an initialization with 14 k-points ??</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 19 Jul 2021 at 15:30, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.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">> (1) runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -min<br>
> (2) Taking the optimized structure from the previous run, I have started <br>
> force minimization by min-j" runsp_lapw ......<br>
> (3) I have copied the final structure as has been obtained in the force <br>
> minimization & take it to a different directory for simulating the <br>
> energy of the compound.<br>
> (4) By taking the force minimized structure I have run runsp_lapw -dm <br>
> -orb -fc 1.0 -ec 0.0001 -cc 0.0001<br>
> <br>
> Please suggest to me if I am doing something wrong.<br>
<br>
Almost "everything".<br>
<br>
ad 1) -dm not necessary (-orb will set it automatically); -min DOES <br>
already a force minimization !!!<br>
ad 2) completely unnecessary when you have -min in 1)<br>
ad 3) from what you wrote, you only copied case.struct. I'd never do <br>
that, see below.<br>
ad 4) before you can runsp ..., what have you done ?? You need an <br>
initialization with AFM setup, init_orb<br>
<br>
What you should do (asuming you have a proper initialization):<br>
1) runsp_lapw -orb -fc 1.0 -ec 0.0001 -min # check final forces, <br>
otherwise rerun command 1)<br>
2) save_lapw relaxed<br>
<br>
In case you really want to run another scf in a new directory with the <br>
relaxed structure:<br>
<br>
3) mkdir new; cp relaxed.* new; cd new; restore_lapw relaxed<br>
4) runsp_lapw -orb -fc 1.0 -ec 0.0001<br>
step 4 should stop after 3 cycles.<br>
<br>
> <br>
> warm regards,<br>
> <br>
> <br>
> On Mon, 19 Jul 2021 at 14:47, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> > I am working on a frustrated AFM ordering in<br>
> which<br>
> > both the atom with spin up & spin down remains at the octahedral<br>
> site. I<br>
> > have simulated the same structure with U=4 eV & which works well.<br>
> > However, when I shifted to U=6 eV the structure showed AFM during<br>
> > structure optimization while the magnetic moment didn't cancel<br>
> when I go<br>
> > for an SCF with the optimized structure.<br>
> <br>
> When you do "structure optimization (whatever you actually mean by<br>
> that<br>
> ... ?)" you actually do for sure a scf calculation also for the<br>
> optimized structure. So it seems to work....<br>
> <br>
> You did not explain what you have done at: "I go for an SCF with the<br>
> optimized structure".<br>
> Apparently here you have done something which breaks AFM (it is easy to<br>
> get some arbitrary magnetic state in DFT+U when one is not careful with<br>
> dmat* or vorb* files)..<br>
> <br>
> <br>
> <br>
> ><br>
> > with regards,<br>
> ><br>
> > On Mon, 19 Jul 2021 at 14:32, Laurence Marks<br>
> <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>><br>
> > <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a><br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>>> wrote:<br>
> ><br>
> > Without the struct nobody can do more than guess.<br>
> ><br>
> > My guess. In spinel you have any octahedral & tetrahedral<br>
> sites. You<br>
> > put one spin (Up) on octahedral sites, and the other (Dn) on<br>
> > tetrahedral. This won't work.<br>
> ><br>
> > _____<br>
> > Professor Laurence Marks<br>
> > "Research is to see what everybody else has seen, and to<br>
> think what<br>
> > nobody else has thought", Albert Szent-Györgyi<br>
> > <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>>><br>
> ><br>
> > On Mon, Jul 19, 2021, 03:23 shamik chakrabarti<br>
> > <<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>
> <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>
> wrote:<br>
> ><br>
> > Dear Wien2k users,<br>
> ><br>
> > I was running AFM calculation of a<br>
> spinel<br>
> > compound by flipping the spin in case.inst & by running spin<br>
> > polarize calculation. During structure optimization, the AFM<br>
> > structure appears well with zero moments per unit cell.<br>
> However,<br>
> > when I have started an SCF by taking the<br>
> optimized structure the<br>
> > calculation converges in 50 iterations with a moment ~ 8<br>
> muB/per<br>
> > unit cell. Also, the atoms which are connected with AFM<br>
> ordering<br>
> > do not show equal moments with opposite directions. The<br>
> > moment of an atom is 2.7muB while the atom connected with AFM<br>
> > ordering showed a moment of -0.77 muB.<br>
> ><br>
> > The convergence criteria was set as: -ec 0.0001, -cc<br>
> 0.0001, fc<br>
> > 1.0 & the calculation converges in 50 iterations.<br>
> ><br>
> > I have set 14 k-points for 56 atomic cells & also using GGA+U<br>
> > with U=6 eV for the TM atom.<br>
> ><br>
> > Any response in this regard will be helpful for us.<br>
> ><br>
> > Thanks in advance,<br>
> ><br>
> > with regards,<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>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>><br>
> ><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$</a><br>
> <<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$</a>><br>
> > <br>
> <<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$</a> <<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0oiivPf8w$</a>>><br>
> ><br>
> > SEARCH the MAILING-LIST at:<br>
> ><br>
> <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$</a>><br>
> > <br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$</a> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BLKOUaXP4Wc9ewgilwjJPszXdjZ3n5a_urTNSVVdk5O4prfUT5mQABVRmvhnJ0qrPY5n1Q$</a>>><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> > <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>>><br>
> > SEARCH the MAILING-LIST at:<br>
> ><br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> > <br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>>><br>
> ><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>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> > SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> ><br>
> <br>
> -- <br>
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><br>
> WWW: <a href="http://www.imc.tuwien.ac" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac</a> <<a href="http://www.imc.tuwien.ac" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac</a>> <br>
> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a> <<a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a>><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
> <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>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>