[Wien] Ghost bands problem

Laurence Marks laurence.marks at gmail.com
Mon Mar 2 14:08:35 CET 2020 

You are still providing minimal information, so it is hard to guess.
1) What mpi/omp are you using? The supercells may be too large for your
memory with RKMAX being reduced.
2) Which atoms are you adding U to? Unless you handle the Nd 4f the
calculations will be wrong and/or give ghost bands.
3) The Nd and Sr RMTs are too large, smaller ones and/or HDLO almost
certainly needed.
4) 1000 kpts (default) is inappropriate for supercells.
5) What is the reason for doing a supercell?
6) When do the ghostbands occur, 1st cycle or later?
7) Is your oxide valence neutral?

Nobody is going to steal your calculation. You have to provide information
if you want help. The above are just guesses.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Mar 1, 2020, 22:41 姜若诗 <ruoshijiang at sjtu.edu.cn> wrote:

> Dear experts,
>
>
>
> Thank you so much for your answer.
>
>
>
> Let me repeat my question more in detail.
>
>
>
>    1. First , I use WIEN2k 19.1 to do the whole calculation. So I think
>    it’s not the version problem.
>    2. My system is Nd, Sr, Ni, O. I use LSDA+U calculation. If I do the
>    supercell of 3*3*1 everything is ok, I can get the beautiful results.
>    However, when I do the supercell of 3*3*3 or 2*2*3, the ghost bands will
>    showed up and the calculation will stop in lapw2. So I just wonder why in
>    this particular supercell, the problem happened.
>    3. When I initialized the system, the setrmt  I enter the reduction in
>    0% . So the RMT for Nd Sr Ni O is 2.5 2.43 1.98 1.70. And the nn set I just
>    use the default 2. Everything else I use the default, the Ecut is -6 Ry.
>    And the I do the spin polarized calculation and plus the orbital U into the
>    system.
>    4. I don’t quite understand what is the HDLO in case.in1. I think the
>    problem maybe is the Nd has two energy found too close to each other.
>    However, in the other good calculation, the case.in1 is same for Nd, only
>    the Ef is different, the Ef is much smaller than other case, the Ef in
>    3*3*1 is 0.656 Ry. Is this the problem? How can I fix the problem?
>
>
>
> Looking forward to your reply!
>
>
>
>
> --------------------------case.in1------------------------------------------------------------
>
> WFFIL  EF=.3000   (WFFIL, WFPRI, ENFIL, SUPWF)
>
> 7.00     10   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>
>   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
> 0    0.30     0.0000 CONT 1
>
> 0   -2.96     0.0001 STOP 1
>
> 1    0.30     0.0000 CONT 1
>
> 1   -1.48     0.0010 CONT 1
>
> 3    0.30     0.0010 CONT 1
>
> 2    0.30     0.0010 CONT 1
>
>
>
> *From: *Gavin Abo <gsabo at crimson.ua.edu>
> *Sent: *Saturday, February 29, 2020 10:25 PM
> *To: *wien at zeus.theochem.tuwien.ac.at
> *Subject: *Re: [Wien] Ghost bands problem
>
>
>
> To add to that:
>
> a) Sometimes, but not always, such errors can be resolved by updating to
> the latest WIEN2k version and starting from a fresh directory (with only
> the case.struct in it).  You didn't mention, are you using the latest
> WIEN2k 19.1? If not, as the WIEN2k 19.1 updates page states, Version 19.1
> is a major update.  Are you also using any or all of the WIEN2k 19.1
> patches from the mailing list?  A list that I have assembled is at [1].
>
> b) General tips for resolving a ghostbands error like the one you have
> below should be in section "12.1 Ghost bands" of the WIEN2k usersguide
> (starting on page 246) [2].
>
> c)  I could be wrong, but I thought recalled calculations on structures
> with Nd possibly being more challenging.  You might have a look in the
> mailing list archive for past posts on Nd, such as [3] and [4].
>
> d) For some other tips that might help with the "semicore band-ranges too
> large, ghostband" error, refer to [5].
>
> [1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_gsabo_WIEN2k-2DPatches_tree_master_19.1&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hJgC0vr9LSHODr2_nbHQjeFQph8sC4XPi-HVEA5SqdQ&s=XnQML_e-9vShvLdKY_HWZq3pWw8ufnZnLsikAzyIBFI&e=>
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hJgC0vr9LSHODr2_nbHQjeFQph8sC4XPi-HVEA5SqdQ&s=EyNBR-KE6N515UTqSmhMji5RSvUzBGsX4UHiYMsscjE&e=>
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18345.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg18345.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hJgC0vr9LSHODr2_nbHQjeFQph8sC4XPi-HVEA5SqdQ&s=QhDIT9IlX8BePNEIyhFNdPHyTNddsaS0d-8TRnsrUdE&e=>
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18367.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg18367.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hJgC0vr9LSHODr2_nbHQjeFQph8sC4XPi-HVEA5SqdQ&s=vbVW96MZfgJkA0FFcvBM_4_YmphBNAIn1GPr6weDCQk&e=>
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10561.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hJgC0vr9LSHODr2_nbHQjeFQph8sC4XPi-HVEA5SqdQ&s=ELXpKZpheh17qInoWWSfV-_gsfb6rbq-jB3gyXZOTo4&e=>
>
>
>
> On 2/29/2020 6:44 AM, Laurence Marks wrote:
>
> Without more information nobody can help you.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
>
>
> On Sat, Feb 29, 2020, 06:14 姜若诗 <ruoshijiang at sjtu.edu.cn> wrote:
>
> Dear experts,
>
>
>
> I got stuck on the problem when I do the supercell calculation of heavy
> elements Nd.
>
> The normal cell calculation is everything good, but it supercell
> calculation, the ghost band showed up in lapw2.
>
> -------------------------------error message---------------------------
>
> 'LAPW2' - semicore band-ranges too large, ghostbands ?
>
>
> -----------------------------------------------------------------------------
>
>
>
> Do you know how to fix it ?
>
> Looking forward to your reply. Thank you very much.
>
>
>
> Best,
>
> Jasmine
>
>
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