[Wien] mbj on Diamond
Hi, After I got the struct file, I could verify the problem. As expected, it is again in the SRC_lapw0/brj.f subroutine, where one has to find the root of a function. For strange densities this is numerically non-trivial. The problem at the nucleus of heavy elements was solved before, but here is the problem in the interstitial, when rho is very small and also grad-rho, tau and laplace-rho are sufficiently small. Then the required functions are nearly zero (lt. 10^-6) for a range of x=10-30; but using x=30 produces a V-xc potential of -100 Ry, which is the reason for your Eigenvalues below zero. When such problems occur again, please check also case.output0. The Fourier coefficients of Vxc must converge, i.e. (0 0 0) should be order one, while (0 0 30) should be order 10^-5 . The attached subroutine brj.f should fix these problems (at least your case converges smoothly). Dear All, We are performing the mbj calculations for a carbon based compound. According to the usersguide there are three SCF cycles for mbj calculations: first a regular calculations within LDA/GGA (we use the PBE-GGA here), second one more cycle run_lapw ?NI ?i 1 , and third the mbj run after changing the potential energy functional indxc=28 in case.in0 and index=50 in case.in0_grr. Here we call the regular SCF cycles C1.scf, second one-more SCF cycle as C2.scf, and the third the mbj as cycle C3.scf. The first regular cycle and the second run_lapw ?NI ?i 1 are converged smoothly. However, the third mbj cycle is stopped at lapw2 in its second iteration. We analyzed the problem to find the source of the error. The result is given below, where the C2.scf line refers to the last :ITE of the second one more SCF cycle, and the C3.scf refers to the first :ITE of the third mbj run: C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1 =3.9781366 C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1 =2.4250427 C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1 =3.9781254 C3.scf::CTO033: TOTAL CHARGE IN SPHERE 1 =3.9470631 C2.scf::DIS : CHARGE DISTANCE ( 0.355 for atom 33 spin 1) 0.136 C3.scf::DIS : CHARGE DISTANCE ( 1.8978668 for atom 25 spin 1) 1.5016586 C2.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE366.0 365.98257 1.5 C3.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE366.0 365.98171 1.5 C2.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.21390 C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= -1.44751 The result clearly shows that there is a jump in :NTO, :DIS, and :FER (But in :CTO) after changing the functional to index=28. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- -- next part -- A non-text attachment was scrubbed... Name: brj.f Type: text/x-fortran Size: 3680 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101015/f8063dbe/attachment.f
[Wien] MAE of Co hcp
No, you are NOT using P1 symmetry (but you have 24 symops.) As I said, you have to find a common symmetry for all your cases. Your struct file definitely does not do this. If you are unable to manage this by yourself, eventually you may have to use a trick like adding a 3rd atom at some arbitrary position, so that the WIEN2k initialization programs really find P1 symmetry with only ONE symop. (or the common one). Stop the initialization after kgen. After you have this, remove the 3rd atom from struct and in* files and run lstart and dstart to complete the initialization. The runsp save_lapw The do the spinorbit+lapw2 for the two directions. PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy, i.e. one had to use enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway ?). Check literature. Am 13.10.2010 10:27, schrieb Bin Shao: Dear Prof. Peter Blaha, With your suggestion, I recalculate the hcp Co in P1 symmetry with experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in (001), (100) and (010) direction. But I find that the energy in (100) is large than (001) and that in (010) is smaller than (001). In my opinion, they should be the same in (100) and in (010) direction. Please give me some comments, and the attachment is my struct file. Thank you in advance! Best, On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: If you change the k-mesh, you need to recalculate also lapw1. However, the proper approach is to find a symmetry (usually the lower one), which accommodates both directions of the magnetization (usually you can run also the higher symmetry case with the low symmetry). Run already the non-SO calculation in this symmetry and then use only lapwso/lapw2 with the two directions in case.inso. Am 12.10.2010 05:24, schrieb Bin Shao: Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands x lapwso -up -p x lapw2 -c -up -p x lapw2 -c -dn -p But here comes some errors in lapw2, dnlapw2.error 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! ** testerror: Error in Parallel LAPW2 Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files? Any suggestion will be appriciated, thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com mailto:binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671
[Wien] optical properties calculations?
Dear Peter, Thank you very much for the clarification. I have some comments below and your further inputs are greatly appreciated. On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote: In the UG, page 147, I notice the following for the optical properties calculations In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: Sorry for the bad English. It should read: In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry As I understand, the first sentence is saying that the case is non-spin polarized but has no Inversion symmetry and no spin-orbit coupling. For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations --- First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c (run_lapw) options: -so -s lapw1 -e lcore -p Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p Thu Oct 14 21:49:28 MDT 2010 (x) lcore Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p Thu Oct 14 22:05:58 MDT 2010 (x) joint Thu Oct 14 22:30:37 MDT 2010 (x) kram Is there anything wrong with my procedure? Can I understand the purpose of the tricks mentioned in UG is to mimick a spin polarized calculation ? BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG. Does the current version of OPTICS now support p-1/2 relativistic LOs? 2/ Another question: Does the current OPTICS support the LDA+U? Yes. That's great. Will the following procedure do the job when a spin-polarized spin-coupling LDA+U case is considered? First change TOT to FERMI and also use TETRA with a value of 101.0 in case.in2c runsp_lapw -so -orb -s lapw1 -e lcore x opticc -so -up x joint -up x kram -up Please note I only add the -orb option in the line runsp_lapw -so -orb -s lapw1 -e lcore not in the other lines. For the forced non-spin polarized spin-orbit coupling LDA+U case, I would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense? Thank you very much for the instruction. Jianxin -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###
[Wien] Wien2k: Rhombohedral lattice
Dear Wien Users,
This is an earlier communication I made with Peter.
It might be useful to be documented in the archive.
Regards,
Jianxin
Begin forwarded message:
From: Peter Blaha pblaha at theochem.tuwien.ac.at
Date: September 18, 2010 1:31:45 AM MDT
To: Jian-Xin Zhu jxzhu at lanl.gov
Subject: Re: Wien2k: Rhombohedral lattice
Yes, everithing is as statet in the UG (even if it is very unlogical
to specify hexagonal lattice parameters and rhombohedral coordinates).
PS: This is an IDEAL question for the mailing list. Others could learn
from the answer too and I do not have to answer this 15 times/year.
Jian-Xin Zhu schrieb:
Dear Peter, I am trying to calculate a system of rhombohedral lattice. From
the UG, I am advised that special care should be taken for preparing the
structure file, e.g., rhomb.struct. ---
1/ On page 39, for the input of unit cell parameters (a,b,c), it reads ...
for rhombohedral (R) lattices the hexagonal lattice constants must be
specified. (The following may help you to convert between hexagonal and
rhombohedral specifications:
$a_{hex} = 2 cos (\frac{\pi- \alpha_{rhomb}}{2} ) a_{rhomb}$
$c_{hex} = 3 \sqrt{a_{rhomb}^2 - \frac{1}{3} a_{hex}^2 } $
and (for fcc-like lattices) $a_{rhomb}=a_{cubic}/\sqrt{2} $
It means I should put in the lattice parameter of the corresponding
hexagonal lattice. So in the above formula, alpha_rhomb is the angle between
any of two rhombohedral primitive unit vectors, for example, alpha_homb=60
degree. Is it correct?
2/ Then for the position of atom in internal units (x,y,z), it reads ...
For R lattice use rhombohedral coordinates. (To convert from hexagonal into
rhombohedral coordinates use the auxiliary program *hex2rhomb*, which can be
called at a command-line:
$ \vec X_{ortho} = \vec X_{hex} \left ( \begin{array}{ccc} 0
1 0 \\ \frac{\sqrt{3}}{2} \frac{-1}{2} 0 \\ 0 0 1 \end{array}
\right ) $
$ \vec X_{rhomb} = \vec X_{ortho} \left ( \begin{array}{ccc}
\frac{1}{\sqrt{3}}... ...rt{3}} \frac{-2}{\sqrt{3}}\\ -1 1 0 \\ 1 1
1 \end{array} \right ) $
Here when you say For R lattice use rhombohedral coordinates. Does it
means I should use the following x,y,z values in
vecr = x veca_rhombohedral + y vecb_rhombohedral + z vecc_rhombohedal
rather than in
vecr = x veca_hexagonal + y vecb_hexagonal + z vecc_hexagonal
although we use the hexagonal lattice constants for the unit cell parameters
of the rhombohedral lattice? Here veca_rhombohedral, vecb_rhombohedral,
vecc_rhombohedral, are three primitive translation vectors for the
rhombohedral lattice I am going to study while veca_hexagonal,
vecb_hexagonal, vecc_hexagonal, are those for the hexagonal lattice
mentioned in the above point 1.
I want to make sure I really understand these points of care correctly.
Best regards, Jian-Xin
P.S.: Since it is not about the code itself and also might be too trivial
for other users, I don't post it to the mailing list. --
###
Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov mailto:jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com mailto:physjxzhu at gmail.com
URL: http://theory.lanl.gov
###
--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-
--
###
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
###
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