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Starting NonCollinear NEB calculations Postby Neutrino » Thu Sep 15, 2011 1:39 am Hi , I posted this question in the "physics questions" forum , but then realized that it is more appropriate to be posted here. As the manual recommended, I started with non-spin calculations (ISPIN=1) to generate WAVECAR and CHGCAR for each image of my NEB calculations. Then I tried to restart the job and turnning on the non-collinear calculations. I set ISTART=2 ; ICHARG = 1 LNONCOLLINEAR=.TRUE. I also set NBANDS, NGX,NGY,NGZ,NGXF, NGYF,NGZF manually so that both calculations match each other. In spite of that the job stops with message: ERROR: while reading WAVECAR, plane wave coefficients changed. Any hints are appreciated! As another question, does it hurt if I start the noncollinear calculations from scratch by setting: ISTART=0 ; ICHARG = 2 Last edited by Neutrino on Thu Sep 15, 2011 1:39 am, edited 1 time in total. Neutrino Jr. Member Jr. Member Posts: 59Joined: Wed Mar 16, 2011 3:53 am Top -------------------------------------------------------------------------------- Starting NonCollinear NEB calculations Postby admin » Fri Sep 16, 2011 4:50 pm as in the non-collinear run all symmetry is reduced, it may well be that some of the PW coefficients have changed. In this case it would be much safer to start with ISTART=0 in order to avoid that coefficients are read from WAVECAR that do not match the basis functions generated for the non-collinear run Last edited by admin on Fri Sep 16, 2011 4:50 pm, edited 1 time in total. admin Administrator Administrator Posts: 2626Joined: Tue Aug 03, 2004 8:18 am http://cms.mpi.univie.ac.at/vasp ... 150&p=10150 [ Last edited by wuli8 on 2015-4-20 at 14:28 ] |
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楼主您好，感谢您的分享。 我对加自旋轨道耦合后的DOSCAR很感兴趣，想知道其中的37列数据分别是什么。但是您文中的回复是“my last posting answers your question”。我在VASP论坛上没有搜到这个帖子，请问您能解释一下这37列数据或者给个链接吗？ 非常感谢！ 引用： DOS in noncollinear calculation? Postby admin » Wed Dec 27, 2006 10:57 am my last posting answers your question. Energy , 9x4 entries for the decomposed local DOS of each atom. As already pointed out by Rene (2 postings above), it makes absolutely NO SENSE to set ISPIN=2 (up and down) for non-clollinear runs, therfore this tag is ignored when it s read from INCAR. Last edited by admin on Wed Dec 27, 2006 10:57 am, edited 1 time in total. admin Administrator Administrator Posts: 2626Joined: Tue Aug 03, 2004 8:18 am |
9楼2015-04-24 09:48:33
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2楼2015-04-17 22:26:31
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DOS in noncollinear calculation? Postby zlujpdavid » Mon Oct 17, 2005 4:17 am When I tried to look at the density of state after noncollinear caculation, the DOSCAR just gave half of the density of state information(only upspin). And it was said that my calculation is non- spinpolarized when I ran split_dos. It is not true. I did set ISPIN=2 and OUTCAR gave magnetic moment for all the atoms. What is the reason for DOSCAR only giving part of the DOS information? How to get the complete DOS information in noncollinear calculation? Last edited by zlujpdavid on Mon Oct 17, 2005 4:17 am, edited 1 time in total. zlujpdavid Newbie Newbie Posts: 5Joined: Sat Oct 15, 2005 11:11 pm Hm, which LORBIT did you set? Maybe try LORBIT = 11 or 12 ... Last edited by Veronika on Mon Oct 24, 2005 7:52 am, edited 1 time in total. Veronika Jr. Member Jr. Member Posts: 70Joined: Wed Feb 02, 2005 4:14 pm Top DOS in noncollinear calculation? Postby zlujpdavid » Tue Oct 25, 2005 10:32 pm Usually, I set LORBIT =.TRUE. if I want to incude spin-obital coupling. For many times, I just did noncollinear calculation by setting LNONCOLLINEAR=.TRUE. with setting LORBIT. It is not necessary to set LORBIT, isn't it? Last edited by zlujpdavid on Tue Oct 25, 2005 10:32 pm, edited 1 time in total. zlujpdavid Newbie Newbie Posts: 5Joined: Sat Oct 15, 2005 11:11 pm Top DOS in noncollinear calculation? Postby Veronika » Fri Nov 04, 2005 7:01 am If you run with vasp 4.6 or higher you should use the integer numbers for LORBIT as described in the manual (http://cms.mpi.univie.ac.at/vasp/vasp/node113.html) ... The exact interplay between LORBIT and LNONCOLLINEAR I do not know but I suggest to set LORBIT if you want to get more information on the DOS ... Last edited by Veronika on Fri Nov 04, 2005 7:01 am, edited 1 time in total. Veronika Jr. Member Jr. Member Posts: 70Joined: Wed Feb 02, 2005 4:14 pm DOS in noncollinear calculation? Postby windiks » Fri Nov 04, 2005 10:43 am Dear all, the terms "spin up" and "spin down" do not exist in the concept of noncolinear magnetism or spin-orbit calculations. You obtain a magnetisation density only as defined in the paper of Hobbs, Kresse and Hafner PRB 62(17), 1156 (2000). The paper explaines how the concept of noncolinear magnetism within the local spin density theory is implemented in VASP. As far as I know, the DOS is calculated from that magnetization density and, hence, you do not get a DOS for spin-up and spin-down states. Furthermore, the tag ISPIN has nothing to do with the tags LORBIT and LNONCOLLINEAR! But you can calculated noncolinear magnetic moments without taking into account spin orbit coupling (i.e. LNONCOLLINEAR=.TRUE. and LORBIT=.FALSE. is possible). Again, do not mix the terms "spin-polarized calculations" with "calculations of noncolinear magnetism". Both calculations are based on completely different concepts! Regards, René Last edited by windiks on Fri Nov 04, 2005 10:43 am, edited 1 time in total. windiks Newbie Newbie Posts: 7Joined: Tue Feb 01, 2005 9:07 pmLocation: Switzerland DOS in noncollinear calculation? Postby admin » Wed Nov 16, 2005 1:13 pm for non-collinear magnetism, the second block of data in DOSCAR contains E, and 4 columns for each, s,p,d, giving: rho, m_x, m_y, m_z with m....magnetisation Last edited by admin on Wed Nov 16, 2005 1:13 pm, edited 1 time in total. admin Administrator Administrator Posts: 2626Joined: Tue Aug 03, 2004 8:18 am Top DOS in noncollinear calculation? Postby lahaye » Tue Dec 26, 2006 12:20 am I did a NON-Collinear / LSORBIT=.TRUE. / ISPIN=2 calculation, and the second block in DOSCAR has for each atom NEDOS rows with 37 columns. The first column is clearly the DOS energy, but what are the other 36 columns? Thanks, Rob. Last edited by lahaye on Tue Dec 26, 2006 12:20 am, edited 1 time in total. lahaye Jr. Member Jr. Member Posts: 98Joined: Fri Apr 14, 2006 5:08 amLocation: Suwon - Korea DOS in noncollinear calculation? Postby admin » Wed Dec 27, 2006 10:57 am my last posting answers your question. Energy , 9x4 entries for the decomposed local DOS of each atom. As already pointed out by Rene (2 postings above), it makes absolutely NO SENSE to set ISPIN=2 (up and down) for non-clollinear runs, therfore this tag is ignored when it s read from INCAR. Last edited by admin on Wed Dec 27, 2006 10:57 am, edited 1 time in total. admin Administrator Administrator Posts: 2626Joined: Tue Aug 03, 2004 8:18 am DOS in noncollinear calculation? Postby wellsdm » Mon Feb 11, 2008 9:28 pm I have been doing f-electron LS-coupling runs can you explain the make-up of the DOS in that case? i have what seems to be 37 columns (E+rho,mx,my,mz for each s,p,d) then a second line of another 28 before i get another line starting with an understandable energy value. Can you please explain this. if the second line is the f-electron components, why is the first number formatted more like energy (0.000 instead of 0.0000E+00 like the others) Last edited by wellsdm on Mon Feb 11, 2008 9:28 pm, edited 1 time in total. wellsdm Newbie Newbie Posts: 3Joined: Thu Nov 01, 2007 9:09 pm DOS in noncollinear calculation? Postby jermysmart » Wed May 25, 2011 11:27 am whether I can get a spin-up-DOS and spin-down-DOS invovling SOC by projecting DOS to up and down Last edited by jermysmart on Wed May 25, 2011 11:27 am, edited 1 time in total. jermysmart Newbie Newbie Posts: 1Joined: Tue Jun 16, 2009 1:45 pm DOS in noncollinear calculation? Postby chelman » Thu Oct 27, 2011 5:44 pm Dear head admin: Following this thread, I would like to know if the file vasprun.xml contain the same information that DOSCAR. if it's true, then p4v can read it? how? Thanks!  Last edited by chelman on Thu Oct 27, 2011 5:44 pm, edited 1 time in total. chelman Newbie Newbie Posts: 10Joined: Fri Mar 11, 2011 4:58 pmLocation: Buenos Aires, Argentina DOS in noncollinear calculation? Postby admin » Fri Oct 28, 2011 1:04 pm Yes. p4v/control/Electronic/LocalDOS+bands control Last edited by admin on Fri Oct 28, 2011 1:04 pm, edited 1 time in total. admin Administrator Administrator Posts: 2626Joined: Tue Aug 03, 2004 8:18 am DOS in noncollinear calculation? Postby yywang » Mon Apr 01, 2013 6:40 am [quote="jermysmart"]whether I can get a spin-up-DOS and spin-down-DOS invovling SOC by projecting DOS to up and down[/quote] I also want to know the answer, and how to project DOS to up and down. Has your problem been solved? Last edited by yywang on Mon Apr 01, 2013 6:40 am, edited 1 time in total. http://cms.mpi.univie.ac.at/vasp ... =466&p=9414 |
3楼2015-04-19 21:51:51
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Spin orbit coupling energy Postby ido » Tue Aug 27, 2013 9:59 am Hello, Sorry for my following naive question... 1) If I do a spin-orbit coupling calculation, does the line: energy without entropy= -64.80983412 energy(sigma->0) = -64.80998344 inculdes the spin-orbit coupling energy? 2) How can I get only the spin-orbit coupling energy of the system? 3) While doing a calculation with ISPIN=2 from scratch and then use ICHARG = 11 with LSORBIT = .TRUE. is equivalent to a self-consistent calculation with ISPIN = 1 and LSORBIT = .TRUE. from scratch? THANKS FROM ADVANCED!!! Last edited by ido on Tue Aug 27, 2013 9:59 am, edited 1 time in total. ido Newbie Newbie Posts: 7Joined: Mon Oct 29, 2012 8:44 am Spin orbit coupling energy Postby admin » Tue Sep 03, 2013 9:56 am 1) no, this includes the extrapolation of the electronic entropy term to T=0 2) I suppose by doing the -otherwise- identical calc with/without SOC. 3) if LSORBIT=.True. non-collinear magnetism is used, i.e. there are 4 spinors and ISPIN=2 is ignored. http://cms.mpi.univie.ac.at/vasp ... 661&p=13720 |
4楼2015-04-20 09:21:01
