[Wien] energy limit problems

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Jul 28 08:49:48 CEST 2017


This is meaningless.

You have to do a volume + c/a optimization of the bulk.

Then use these parameters as start for your slab. And in addition, for 
the slab you optimize the internal positions (run -min) as the surface 
may relax ....

On 07/28/2017 08:25 AM, Yoji Kobayashi wrote:
> Dear users,
>
> I have been trying to optimize the volume for a Ti 111 slab and have run
> into problems (struct file attached at the end). The UG mentions the
> topic but I’m still not sure. Here’s the situation in short (I hope):
>
> I first tried a volume optimization (using the built-in script) at -6.0,
> -4.0, -2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but
> got the error
>
>  'SELECT' - no energy limits found for atom   2  L= 0
>  'SELECT' - E-bottom    0.58302   E-top -200.00000
>
> inlapw1.error. I wasn’t sure at which lattice parameter this had
> occurred, so ran a few of them as separate cases using the .struct files
> already generated. I didn’t test all 7, but here is what I got:
>
> -6%: convergence in 54 SCF cycles, no error
> -4%: convergence in 51 SCF cycles, no error
> -2%: error as above at SCF cycle 16, with :E2_0001: E( 2)=   -0.3310
> E(BOTTOM)=   -0.331   E(TOP)= -200.000  0 -1   165  (in *.output1).
> 0%: convergence in 51 cycles, no error
> +2%: error in cycle 26,  with  'LAPW2' - semicore band-ranges too large,
> ghostbands ?(in lapw2.error)
>
> I’m a bit confused as there is no trend with lattice parameters, but,
> now more details:
>
> k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1;
> lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0
>
> These parameters are what I ended up after doing volume optimizations of
> a TiH2 slab of the same size. I eventually wish to compare nitrogen atom
> adsorption on Ti vs. TiH2 surfaces, so that is why I am starting with
> these parameters for the Ti case.
>
> I understand that both error messages for the -2% and +2% are discussed
> in the trouble shooting section of manual. However, the problem is
> cannot be with differing RMTs here, and for the -2% case,  "QTL-B value"
> or 'ghost” does not appear in *.scf or *.output2, so ghost bands do not
> seem to be the problem. The SCF parameters (DIS, etc.) bounce a bit but
> they usually do for the convergent cases too. According to the manual, I
> should start playing with the energies in .in1, but how should I start?
> I would need to redo for all Ti and TiH2 structures, right? A little
> daunting, hence I’d like to ask for help first.
>
> As for the +2% case, I do not see any QTL-B lines in *.output2. I
> haven’t got to examining the eigenvalues etc. yet, but first wanted to
> clear up the -2% case.
>
> I can send the  -4%, -2%, and +2% case directories as zipped files if
> necessary. I’ve attached the  -2% .struct file below for reference.
>
> Thanks,
>
> Yoji
> ======
> octavetmp
>
> H   LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1
>
> MODE OF CALC=RELA unit=bohr
>
>   5.537277  5.537277 83.436225 90.000000 90.000000120.000000
>
> ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.26280562
>           MULT= 2          ISPLIT= 4
>       -1: X=0.66666667 Y=0.33333333 Z=0.73719438
> Ti1        NPT=  781  R0=.000050000 RMT=   2.00000   Z:  22.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.47364507
>           MULT= 2          ISPLIT= 4
>       -2: X=0.66666667 Y=0.33333333 Z=0.52635493
> Ti2        NPT=  781  R0=.000050000 RMT=   2.00000   Z:  22.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.68448453
>           MULT= 2          ISPLIT= 4
>       -3: X=0.66666667 Y=0.33333333 Z=0.31551547
> Ti3        NPT=  781  R0=.000050000 RMT=   2.00000   Z:  22.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.66666667 Y=0.33333333 Z=0.42093521
>           MULT= 2          ISPLIT= 4
>       -4: X=0.33333333 Y=0.66666667 Z=0.57906479
> Ti4        NPT=  781  R0=.000050000 RMT=   2.00000   Z:  22.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.66666667 Y=0.33333333 Z=0.63177466
>           MULT= 2          ISPLIT= 4
>       -5: X=0.33333333 Y=0.66666667 Z=0.36822534
> Ti5        NPT=  781  R0=.000050000 RMT=   2.00000   Z:  22.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   12      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        3
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        4
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        5
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        6
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        7
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        8
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        9
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       10
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       11
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       12
>
>
> ==========================================================
> Yoji Kobayashi, Junior Assoc. Prof.       yojik at scl.kyoto-u.ac.jp
> <mailto:yojik at scl.kyoto-u.ac.jp>
> http://www.scl.kyoto-u.ac.jp/~yojik/index.htm
>
> Kageyama Group, Dept. of Energy and Hydrocarbon Chemistry
> Graduate School of Engineering, Kyoto University
> Nishikyo-ku, Kyoto 615-8510, Japan
>
> Tel.: +81-75-383-2509     Fax: +81-75-383-2510
> http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html
> ==========================================================
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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